Molecule ChEMBL ID
stringlengths 7
13
| Smiles
stringlengths 8
834
| Standard Relation
stringclasses 6
values | Standard Value
float64 0
2.25B
| Standard Units
stringclasses 3
values | Assay Description
stringlengths 17
193
| standardized_smiles
stringlengths 8
834
| logS
float64 -11.48
2
|
|---|---|---|---|---|---|---|---|
CHEMBL1203052 | Cl.O=C(NCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCC2CCCCC2)CC1 | '=' | 500 | ug.mL-1 | Aqueous solubility | Cl.O=C(NCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCC2CCCCC2)CC1 | -3.014583 |
CHEMBL1203055 | Cl.Oc1nc2cc3cc(OCCCCc4nnnn4C4CCN(CC5CCCCC5)CC4)ccc3[nH]c-2n1 | '>' | 5,000 | ug.mL-1 | Aqueous solubility | Cl.Oc1nc2cc3cc(OCCCCc4nnnn4C4CCN(CC5CCCCC5)CC4)ccc3[nH]c-2n1 | -2.034308 |
CHEMBL590539 | C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(C)CC2)c1 | '>' | 200 | ug.mL-1 | Aqueous solubility at pH 1.0 | C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(C)CC2)c1 | -3.45002 |
CHEMBL539817 | CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl | '>' | 50,000 | ug.mL-1 | Aqueous solubility (25 degree C) | CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl | -0.959063 |
CHEMBL1203057 | Cl.O=C(NCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1 | '>' | 20,000 | ug.mL-1 | Aqueous solubility | Cl.O=C(NCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1 | -1.410768 |
CHEMBL83385 | CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CC)c1=O | '=' | 1.3 | ug.mL-1 | Solubility (pH 7.4) | CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CC)c1=O | -5.456045 |
CHEMBL589600 | Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21 | '=' | 2 | ug.mL-1 | Solubility at pH 7.4 | Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21 | -5.338955 |
CHEMBL598829 | CCC1(CC)N[C@@H](Cc2ccc(O)c(O)c2)C(=O)N1CC(=O)OC | '=' | 0.26 | ug.mL-1 | Aqueous solubility after 15 mins by shake flask method | CCC1(CC)N[C@@H](Cc2ccc(O)c(O)c2)C(=O)N1CC(=O)OC | -6.111867 |
CHEMBL597782 | CN1CCC(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)CC1 | '=' | 41 | ug.mL-1 | Aqueous solubility at pH 7.4 | CN1CCC(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)CC1 | -4.099974 |
CHEMBL599404 | O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1 | '=' | 0.37 | ug.mL-1 | Aqueous solubility at pH 7.4 | O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1 | -6.126461 |
CHEMBL325491 | CCCOc1c(OCCCOP(=O)([O-])O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.[K+] | '>' | 30,000 | ug.mL-1 | Water solubility at pH 7.4 | CCCOc1c(OCCCOP(=O)([O-])O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.[K+] | -1.358403 |
CHEMBL599210 | NC(=O)c1nn(-c2ccccc2)c2c1CCc1cnc(NC3CCCC3)nc1-2 | '<' | 1,000 | nM | Solubility at pH 7.0 | NC(=O)c1nn(-c2ccccc2)c2c1CCc1cnc(NC3CCCC3)nc1-2 | -6 |
CHEMBL591761 | CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)cc4)cc3)nc21 | '=' | 1 | ug.mL-1 | Solubility at pH 7.4 | CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)cc4)cc3)nc21 | -5.735305 |
CHEMBL1203038 | CCC(CC)CN1CCC(n2nnnc2CCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl | '>' | 5,000 | ug.mL-1 | Aqueous solubility | CCC(CC)CN1CCC(n2nnnc2CCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl | -2.024559 |
CHEMBL3422018 | Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1 | '=' | 93,000 | nM | Solubility of the compound in PBS buffer at pH 7.4 by shake-flask method | Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1 | -4.031517 |
CHEMBL78770 | CCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)CC1OC[C@]13OC(C)=O)C(C)(C)C | '=' | 9.7 | ug.mL-1 | Aqueous solubility was determined | CCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)CC1OC[C@]13OC(C)=O)C(C)(C)C | -4.893954 |
CHEMBL3426941 | CCOc1ccc(-c2nc(NC(=O)[C@@H](N)C(C)C)sc2-c2cc(OC)c(OC)c(OC)c2)cc1.Cl | '>' | 10,000,000 | nM | Aqueous solubility of the compound | CCOc1ccc(-c2nc(NC(=O)[C@@H](N)C(C)C)sc2-c2cc(OC)c(OC)c(OC)c2)cc1.Cl | -2 |
CHEMBL571629 | O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C2 | '=' | 0.43 | ug.mL-1 | Solubility of the compound in water at pH 7.0 by HPLC | O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C2 | -5.989118 |
CHEMBL1631944 | COc1ccc(-c2ccccc2CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1 | '=' | 48 | ug.mL-1 | Solubility of the compound in water at pH 7.0 by HPLC | COc1ccc(-c2ccccc2CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1 | -3.901249 |
CHEMBL1631956 | O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccccn3)cc1)C2 | '=' | 7.3 | ug.mL-1 | Solubility of the compound in water at pH 7.0 by HPLC | O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccccn3)cc1)C2 | -4.683651 |
CHEMBL3355621 | CS(=O)(=O)c1cncc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)nc4)n3n2)c1 | '=' | 13,000 | nM | Aqueous solubility of the compound at pH 6.5 | CS(=O)(=O)c1cncc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)nc4)n3n2)c1 | -4.886057 |
CHEMBL2171078 | CCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(OC)ccc2c1=O | '=' | 200 | nM | Solubility of the compound at pH 7.4 by UV spectroscopy | CCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(OC)ccc2c1=O | -6.69897 |
CHEMBL3403347 | CCNc1nc2ccsc2c(=O)n1CC | '=' | 240 | ug.mL-1 | Solubility of the compound in phosphate buffer at pH 6.8 | CCNc1nc2ccsc2c(=O)n1CC | -2.968679 |
CHEMBL3403352 | CCn1c(NC2CC2)nc2ccsc2c1=O | '=' | 430 | ug.mL-1 | Solubility of the compound in phosphate buffer at pH 6.8 | CCn1c(NC2CC2)nc2ccsc2c1=O | -2.738176 |
CHEMBL263806 | CC1(C)CNc2c(cc(CCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1 | '=' | 130 | ug.mL-1 | Aqueous solubility at pH 7 | CC1(C)CNc2c(cc(CCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1 | -3.803076 |
CHEMBL268460 | CCC(C)CN(C)/N=N/c1ccc(C(=O)O)cc1 | '=' | 16,200,000 | nM | Solubility in sorensen's phosphate buffer at pH 7.4 and 25 degrees Centigrade. | CCC(C)CN(C)/N=N/c1ccc(C(=O)O)cc1 | -1.790485 |
CHEMBL327882 | COc1ccc(CN2CCN(C(=O)CCCOc3ccc4[nH]c5nc(O)nc-5cc4c3)CC2)cc1 | '>' | 10,000 | ug.mL-1 | Aqueous solubility | COc1ccc(CN2CCN(C(=O)CCCOc3ccc4[nH]c5nc(O)nc-5cc4c3)CC2)cc1 | -1.677195 |
CHEMBL606033 | CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1 | '=' | 12,500 | nM | Aqueous solubility of the compound | CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1 | -4.90309 |
CHEMBL418305 | CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1 | '=' | 20,000 | nM | Solubility (phosphate buffer, pH 7.4) | CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1 | -4.69897 |
CHEMBL352221 | COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1 | '<' | 5,000 | nM | Solubility (phosphate buffered saline) | COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1 | -5.30103 |
CHEMBL396980 | O=C(NCCCCCOCCOCCOCC(F)(F)F)NC12CC3CC(CC(C3)C1)C2 | '=' | 234 | ug.mL-1 | Solubility in sodium phosphate buffer at pH 7 | O=C(NCCCCCOCCOCCOCC(F)(F)F)NC12CC3CC(CC(C3)C1)C2 | -3.284519 |
CHEMBL556797 | CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl | '=' | 1 | ug.mL-1 | Solubility in phosphate buffer at pH 7.4 | CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl | -5.762046 |
CHEMBL539337 | CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCCO)c2)c2cccnc21.Cl | '=' | 7 | ug.mL-1 | Solubility in phosphate buffer at pH 5.5 | CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCCO)c2)c2cccnc21.Cl | -4.958521 |
CHEMBL559521 | CCCCCCSc1ccc(C(=O)CCN2CC2C)c(Cl)c1Cl | '=' | 50 | nM | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | CCCCCCSc1ccc(C(=O)CCN2CC2C)c(Cl)c1Cl | -7.30103 |
CHEMBL559522 | CCCCCCSc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl | '=' | 70 | nM | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | CCCCCCSc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl | -7.154902 |
CHEMBL559718 | CCCCCCSc1cc(Cl)c(C(=O)CCN2CCNC(=O)C2)cc1Cl | '=' | 100 | nM | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | CCCCCCSc1cc(Cl)c(C(=O)CCN2CCNC(=O)C2)cc1Cl | -7 |
CHEMBL552048 | CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)cc1Cl | '=' | 2,700 | nM | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)cc1Cl | -5.568636 |
CHEMBL560512 | CCCCCCOc1ccc(C(=O)CCN(C)C)cc1-c1ccccc1 | '=' | 5,000 | nM | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | CCCCCCOc1ccc(C(=O)CCN(C)C)cc1-c1ccccc1 | -5.30103 |
CHEMBL550761 | CCCCCCS(=O)(=O)c1ccc(C(=O)CCN(C)C)c(Cl)c1 | '=' | 5,500 | nM | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | CCCCCCS(=O)(=O)c1ccc(C(=O)CCN(C)C)c(Cl)c1 | -5.259637 |
CHEMBL551975 | CCCCCCSc1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1 | '=' | 6,000 | nM | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | CCCCCCSc1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1 | -5.221849 |
CHEMBL406067 | CCN(CC)CC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1.CS(=O)(=O)O | '>' | 9,420,000 | nM | Solubility in water | CCN(CC)CC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1.CS(=O)(=O)O | -2.025949 |
CHEMBL591230 | Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccncc3)ncc1CC2 | '=' | 222,000 | nM | Solubility at pH 7.0 | Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccncc3)ncc1CC2 | -3.653647 |
CHEMBL597353 | Cn1nc(C(N)=O)c2c1-c1nc(NCCO)ncc1CC2 | '>' | 225,000 | nM | Solubility at pH 7.0 | Cn1nc(C(N)=O)c2c1-c1nc(NCCO)ncc1CC2 | -3.647817 |
CHEMBL155241 | CC(C)c1nc(CCC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1 | '=' | 3.9 | ug.mL-1 | Solubility (buffer pH 7.4) | CC(C)c1nc(CCC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1 | -5.253983 |
CHEMBL241725 | CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC(OC(=O)NCC[N+](C)(C)CC(=O)[O-])CC4)nc3c2)n1 | '=' | 170 | ug.mL-1 | Aqueous solubility at pH 6.8 | CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC(OC(=O)NCC[N+](C)(C)CC(=O)[O-])CC4)nc3c2)n1 | -3.61078 |
CHEMBL346120 | CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1 | '=' | 56 | ug.mL-1 | Solubility (buffer pH 4) | CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1 | -4.092488 |
CHEMBL1081654 | Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1 | '>' | 32 | ug.mL-1 | Solubility in PBS by nephelometry | Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1 | -4.0086 |
CHEMBL434679 | COc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)ncnc43)[C@@H](O)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1 | '=' | 45,000 | nM | Solubility (phosphate buffered saline) | COc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)ncnc43)[C@@H](O)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1 | -4.346787 |
CHEMBL410565 | O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4COP(=O)(O)O)ccc23)n[nH]1)Nc1cccc(F)c1F | '=' | 25,000 | ug.mL-1 | solubility (tris buffer pH9) | O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4COP(=O)(O)O)ccc23)n[nH]1)Nc1cccc(F)c1F | -1.392732 |
CHEMBL4171678 | COc1cc(-c2cnc3c(N4CCNC(=O)C4)snc3c2)ccc1N | '=' | 51,300 | nM | Aqueous solubility in PBS buffer at pH 7.4 at 100 uM after 1 hr by LC-MS/MS analysis | COc1cc(-c2cnc3c(N4CCNC(=O)C4)snc3c2)ccc1N | -4.289883 |
CHEMBL393097 | CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCC2CCC2)cc1 | '=' | 25 | ug.mL-1 | Aqueous solubility of the compound | CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCC2CCC2)cc1 | -4.175377 |
CHEMBL241737 | CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NC2CCCC2)cc1 | '=' | 100 | ug.mL-1 | Aqueous solubility of the compound | CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NC2CCCC2)cc1 | -3.580263 |
CHEMBL248502 | CC1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1 | '=' | 100 | ug.mL-1 | Aqueous solubility of the compound | CC1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1 | -3.616397 |
CHEMBL206873 | CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(O)ccc3C)ncn2)cc1 | '=' | 41 | ug.mL-1 | Aqueous solubility of the compound | CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(O)ccc3C)ncn2)cc1 | -4.054267 |
CHEMBL400641 | CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 | '>' | 70 | ug.mL-1 | Aqueous solubility at pH 2.0 | CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 | -3.856901 |
CHEMBL275117 | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C | '=' | 3,022 | ug.mL-1 | Solubility in 20 mM buffered solution after shaking for 24 hr at 22 degree celsius at pH 2 | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C | -2.100051 |
CHEMBL272310 | CC(=O)c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1 | '=' | 4,500 | nM | Aqueous solubility of the compound | CC(=O)c1nc2ccccc2n1CC(=O)c1ccc([N+](=O)[O-])cc1 | -5.346787 |
CHEMBL65 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | '<' | 5 | ug.mL-1 | Aqueous solubility in pH 5 acetate buffer. | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | -4.843056 |
CHEMBL2448576 | CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1 | '=' | 13,000 | ug.mL-1 | Solubility in buffered aqueous solution at pH 4.1 | CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1 | -1.565129 |
CHEMBL218044 | Nc1cc(O)cc(Cn2nc(-c3cc(Cl)cc(Cl)c3)oc2=O)c1Cl | '=' | 0.06 | ug.mL-1 | Solubility in MBS buffer | Nc1cc(O)cc(Cn2nc(-c3cc(Cl)cc(Cl)c3)oc2=O)c1Cl | -6.809135 |
CHEMBL274654 | Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O | '=' | 18 | ug.mL-1 | Solubility in 20 mM buffered solution after shaking for 24 hr at 22 degree celsius at pH 6 | Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O | -4.236583 |
CHEMBL387580 | C[C@H](Nc1nc(N(C)C#N)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F | '>' | 100 | ug.mL-1 | Solubility in water at pH 7.4 | C[C@H](Nc1nc(N(C)C#N)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F | -3.692741 |
CHEMBL233657 | O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1 | '=' | 1,200 | nM | Solubility in water | O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1 | -5.920819 |
CHEMBL232626 | CS(=O)(=O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 | '=' | 500 | nM | Solubility in water | CS(=O)(=O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 | -6.30103 |
CHEMBL232433 | C[S+]([O-])CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 | '=' | 1,200 | nM | Solubility in water | C[S+]([O-])CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 | -5.920819 |
CHEMBL395707 | CSCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 | '=' | 290 | nM | Solubility in water | CSCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 | -6.537602 |
CHEMBL218287 | O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1 | '=' | 330 | nM | Solubility in water | O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1 | -6.481486 |
CHEMBL378410 | CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ncn2)cc1 | '=' | 3 | ug.mL-1 | Aqueous solubility of the compound | CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ncn2)cc1 | -5.326125 |
CHEMBL371044 | CC(C)CNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O | '=' | 7 | ug.mL-1 | Solubility in water at pH 7.4 | CC(C)CNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O | -4.797877 |
CHEMBL425401 | CN1CCN(CCc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1 | '=' | 1,000 | ug.mL-1 | Aqueous solubility of the compound | CN1CCN(CCc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1 | -2.61012 |
CHEMBL279471 | Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1CC#N | '<' | 10,000 | ug.mL-1 | Compound was evaluated for the aqueous solubility (AS) in mg/mL (Measured in 0.2 M phosphate buffer of pH 7.4) | Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1CC#N | -1.661401 |
CHEMBL594828 | COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1 | '=' | 59 | ug.mL-1 | Solubility of the compound at pH 7.4 | COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1 | -3.852236 |
CHEMBL311263 | COCCOCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O | '=' | 11,800 | ug.mL-1 | Solubility in pH 5.2 buffer | COCCOCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O | -1.601713 |
CHEMBL4126953 | CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O)C(=O)O | '>=' | 10,000 | ug.mL-1 | Solubility in pH 4.5 phosphate buffer at 10 mg/ml after 2 hrs by UPLC-UV analysis | CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O)C(=O)O | -2.667387 |
CHEMBL132632 | C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | '=' | 23 | ug.mL-1 | Solubility in water was determined at 25 degrees Centigrade | C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | -4.159848 |
CHEMBL110586 | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCOCCOCCOCCNC1=O | '=' | 1,421,000 | nM | Aqueous solubility in phosphate buffer of pH 7.4 | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCOCCOCCOCCNC1=O | -2.847406 |
CHEMBL416546 | CC(C)C[C@H](N)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C | '>' | 500 | ug.mL-1 | Solubility in water was determined at 25 degrees Centigrade | CC(C)C[C@H](N)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C | -2.949873 |
CHEMBL1921971 | CNCc1ccc(Oc2cccnc2)o1 | '>' | 1,500,000 | nM | Solubility of the compound in aqueous buffer at pH 7.4 by UV spectrophotometry | CNCc1ccc(Oc2cccnc2)o1 | -2.823909 |
CHEMBL57352 | CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1 | '=' | 180,000 | nM | Solubility (phosphate buffer, pH 7.4) | CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1 | -3.744727 |
CHEMBL341002 | CCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CNC)cc21 | '=' | 62,000,000 | nM | The solubility at pH 7.40 and 25 degree Centigrade was evaluated. | CCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CNC)cc21 | -1.207608 |
CHEMBL254129 | CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C | '=' | 5 | ug.mL-1 | Aqueous solubility of the compound | CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C | -4.915537 |
CHEMBL3145250 | Cc1[nH]n(N2C=c3ccccc3=CC2)c(=O)c1-c1ccccc1 | '>' | 73 | ug.mL-1 | Solubility of compound in phosphate buffered saline at pH 7.4 | Cc1[nH]n(N2C=c3ccccc3=CC2)c(=O)c1-c1ccccc1 | -3.618643 |
CHEMBL1933789 | [O-][n+]1ccccc1-n1nc2c(c1O)-c1ccccc1CC2 | '>' | 73 | ug.mL-1 | Solubility of compound in phosphate buffered saline at pH 7.4 | [O-][n+]1ccccc1-n1nc2c(c1O)-c1ccccc1CC2 | -3.582747 |
CHEMBL502882 | Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F | '>' | 170,000 | nM | Solubility in water by ultra performance liquid chromatography | Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F | -3.769551 |
CHEMBL3355630 | CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)N5CCC(O)C5)cc4)n3n2)c1 | '=' | 177,000 | nM | Aqueous solubility of the compound at pH 6.5 | CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)N5CCC(O)C5)cc4)n3n2)c1 | -3.752027 |
CHEMBL240963 | O=C1C=C(O)C(=O)c2ccccc21 | '=' | 255 | ug.mL-1 | Solubility in water was determined | O=C1C=C(O)C(=O)c2ccccc21 | -2.834396 |
CHEMBL3085574 | CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 | '<' | 10,000 | nM | Solubility (phosphate buffer, pH 7.4) | CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 | -5 |
CHEMBL1203050 | CCC(CC)CN1CCC(S(=O)(=O)CCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl | '=' | 5,000 | ug.mL-1 | Aqueous solubility | CCC(CC)CN1CCC(S(=O)(=O)CCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl | -2.021284 |
CHEMBL3342776 | O=C(O)C(F)(F)F.O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1 | '=' | 151,000 | nM | Solubility in PBS buffer at pH 7 | O=C(O)C(F)(F)F.O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1 | -3.821023 |
CHEMBL462383 | COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)NCc1cccnc1 | '=' | 1,600 | ug.mL-1 | Solubility in water | COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)NCc1cccnc1 | -2.47032 |
CHEMBL460277 | COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)NCc1ccncc1 | '>' | 2,000 | ug.mL-1 | Solubility in water | COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)NCc1ccncc1 | -2.37341 |
CHEMBL401858 | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1 | '>' | 220 | ug.mL-1 | Aqueous solubility of the compound | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1 | -3.351824 |
CHEMBL27155 | CCCn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(CCC)c1=O | '=' | 3,200 | nM | Solubility in 0.1 M sodium phosphate, and at pH 7.2 | CCCn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(CCC)c1=O | -5.49485 |
CHEMBL17705 | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](C)O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | '=' | 820,000 | nM | Solubility in H2O was measured | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](C)O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | -3.086186 |
CHEMBL1089504 | COC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl | '=' | 4.2 | ug.mL-1 | Aqueous solubility in acetate buffer at pH 4.0 by HPLC analysis | COC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl | -4.859165 |
CHEMBL92381 | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC1CN2CCC1CC2 | '>' | 10,000 | ug.mL-1 | Aqueous solubility | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC1CN2CCC1CC2 | -1.597106 |
CHEMBL448898 | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)c4ccccc4)[C@@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | '=' | 450 | ug.mL-1 | Solubility in water at 15 degC | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)c4ccccc4)[C@@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | -3.278204 |
CHEMBL392273 | Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCCNCC6)c45)ccc32)c1 | '=' | 0.012 | mg kg-1 | Aqueous solubility in phosphate buffer at pH 7.5 | Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCCNCC6)c45)ccc32)c1 | -7.59343 |
CHEMBL1092659 | O=C(O)C(Oc1nn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)O | '<' | 1 | ug.mL-1 | Aqueous solubility of the compound | O=C(O)C(Oc1nn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)O | -5.55721 |
CHEMBL2403893 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | '=' | 56,000 | ug.mL-1 | Solubility of the compound at pH 7.2 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | -1.144098 |
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