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
|
|---|---|---|---|---|---|---|---|
CHEMBL514670 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1 | '<' | 1,000 | nM | Solubility at pH 7.4 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1 | -6 |
CHEMBL275015 | C[C@@H](NC(=O)[C@@](C)(Cc1cn(C(=O)OCOC(=O)c2ccc(COP(=O)([O-])[O-])cc2)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1.[Na+].[Na+] | '=' | 58,000 | ug.mL-1 | Solubility in water was determined | C[C@@H](NC(=O)[C@@](C)(Cc1cn(C(=O)OCOC(=O)c2ccc(COP(=O)([O-])[O-])cc2)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1.[Na+].[Na+] | -1.15444 |
CHEMBL105120 | COc1c(N2CCC(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | '=' | 350 | ug.mL-1 | Aqueous solubility in pH 7.4 phosphate buffer (0.05 M) at 37 degree C | COc1c(N2CCC(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | -3.013888 |
CHEMBL314569 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O | '=' | 12,500 | ug.mL-1 | Solubility (buffer pH 7.4) | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O | -1.355416 |
CHEMBL2403316 | O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ccccc3)cc12 | '=' | 34 | ug.mL-1 | Aqueous solubility of the compound in amorphous form at pH 2 after 24 hrs by shake flask method | O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ccccc3)cc12 | -4.050972 |
CHEMBL2403313 | O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cnccc3C(F)(F)F)cc12 | '=' | 4.6 | ug.mL-1 | Aqueous solubility of the compound in amorphous form at pH 6.8 after 24 hrs by shake flask method | O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cnccc3C(F)(F)F)cc12 | -4.991733 |
CHEMBL1669633 | COc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1 | '<' | 1 | ug.mL-1 | Aqueous solubility of the compound | COc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1 | -5.567522 |
CHEMBL20140 | C[C@H](N)C(=O)N[C@@H](C)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 | C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C | -2.97726 |
CHEMBL292009 | CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1 | '<' | 0.03 | ug.mL-1 | Aqueous Solubility at pH 5 | CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1 | -7.036677 |
CHEMBL292009 | CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1 | '<' | 0.03 | ug.mL-1 | Aqueous Solubility at pH 3 | CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1 | -7.036677 |
CHEMBL2397799 | ClC(Cn1ncc2c(Nc3cccc(Br)c3)ncnc21)c1ccccc1 | '<' | 0.01 | ug.mL-1 | Solubility of the compound in water at 1 mg at 20 degC after 24 to 36 hrs by LC-UV-MS analysis | ClC(Cn1ncc2c(Nc3cccc(Br)c3)ncnc21)c1ccccc1 | -7.632175 |
CHEMBL2397796 | Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1 | '<' | 0.01 | ug.mL-1 | Solubility of the compound in water at 1 mg at 20 degC after 24 to 36 hrs by LC-UV-MS analysis | Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1 | -7.663454 |
CHEMBL516479 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1 | '=' | 25 | ug.mL-1 | Solubility of compound at pH 7.4 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1 | -4.263462 |
CHEMBL475234 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O | '>' | 10,000 | ug.mL-1 | Solubility in water | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C[C@@H](N)C(=O)O)[C@@H](O)[C@@H]1O | -1.582442 |
CHEMBL475233 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@H](N)CC(=O)O)[C@@H](O)[C@@H]1O | '>' | 10,000 | ug.mL-1 | Solubility in water | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@H](N)CC(=O)O)[C@@H](O)[C@@H]1O | -1.582442 |
CHEMBL1683150 | CCCCc1ccc(C(=O)NC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1 | '>' | 6,600 | ug.mL-1 | Aqueous solubility of the compound at pH 6.4 | CCCCc1ccc(C(=O)NC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1 | -1.981078 |
CHEMBL1202623 | Cl.N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O | '=' | 11,000 | ug.mL-1 | Aqueous solubility | Cl.N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O | -1.564788 |
CHEMBL113423 | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCOCCOCCNC1=O | '=' | 607,000 | 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)NCc2cccc(c2)OCCOCCOCCNC1=O | -3.216811 |
CHEMBL338308 | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O | '=' | 1,500 | ug.mL-1 | Aqueous solubility was determined | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O | -2.694852 |
CHEMBL1682746 | CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)[nH]3)sc2C1 | '>' | 810 | ug.mL-1 | Solubility of the compound in Japanese Pharmacopoeia First Fluid of pH 1.2 by HPLC | CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)[nH]3)sc2C1 | -2.724916 |
CHEMBL1682880 | CN1CCc2nc(C(=O)Nc3ccccc3CC(=O)Nc3ccc(Cl)cn3)sc2C1 | '=' | 600 | ug.mL-1 | Solubility of the compound in Japanese Pharmacopoeia First Fluid of pH 1.2 by HPLC | CN1CCc2nc(C(=O)Nc3ccccc3CC(=O)Nc3ccc(Cl)cn3)sc2C1 | -2.867216 |
CHEMBL1682882 | O=C(Nc1ccccc1CNC(=O)c1ccc(Cl)s1)c1ccc(N2CCOCC2=O)cc1 | '<' | 2.3 | ug.mL-1 | Solubility of the compound in Japanese Pharmacopoeia First Fluid of pH 1.2 by HPLC | O=C(Nc1ccccc1CNC(=O)c1ccc(Cl)s1)c1ccc(N2CCOCC2=O)cc1 | -5.310324 |
CHEMBL1682883 | O=C(NCc1ccccc1C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccc(Cl)s1 | '=' | 140 | ug.mL-1 | Solubility of the compound in Japanese Pharmacopoeia First Fluid of pH 1.2 by HPLC | O=C(NCc1ccccc1C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccc(Cl)s1 | -3.525924 |
CHEMBL1682742 | CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)cc3)sc2C1 | '=' | 42 | ug.mL-1 | Solubility of the compound in Japanese Pharmacopoeia First Fluid of pH 6.8 by HPLC | CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)cc3)sc2C1 | -4.021146 |
CHEMBL1682885 | CC(C)N1CCC(NC(=O)c2ccccc2CNC(=O)c2ccc(Cl)s2)CC1 | '>' | 820 | ug.mL-1 | Solubility of the compound in Japanese Pharmacopoeia First Fluid of pH 6.8 by HPLC | CC(C)N1CCC(NC(=O)c2ccccc2CNC(=O)c2ccc(Cl)s2)CC1 | -2.709413 |
CHEMBL462011 | CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | '>' | 60 | ug.mL-1 | Aqueous solubility of the compound | CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | -3.925118 |
CHEMBL487891 | COC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | '<' | 3 | ug.mL-1 | Aqueous solubility of the compound | COC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | -5.174992 |
CHEMBL84775 | O=[N+]([O-])c1cc(CNCP(=O)(O)O)c2nc(O)c(O)nc2c1 | '=' | 6,600 | ug.mL-1 | Solubility of the compound at pH 7.4 | O=[N+]([O-])c1cc(CNCP(=O)(O)O)c2nc(O)c(O)nc2c1 | -1.699224 |
CHEMBL1214747 | CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O | '<' | 3,000 | ug.mL-1 | Solubility of the compound in phosphate buffer at 15 mg at pH 5.5 | CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O | -2.135164 |
CHEMBL1214827 | CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O | '>' | 30,000 | ug.mL-1 | Solubility of the compound in acetate buffer at 15 mg at pH 5.5 | CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O | -1.135164 |
CHEMBL1224615 | Cn1cc(Cc2cccc(-c3cccc4c3OCO4)n2)c2cc(NC(=O)CC(C)(C)O)ccc21 | '=' | 14,900 | ug.mL-1 | Aqueous solubility of the compound | Cn1cc(Cc2cccc(-c3cccc4c3OCO4)n2)c2cc(NC(=O)CC(C)(C)O)ccc21 | -1.487233 |
CHEMBL218490 | CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | '=' | 60,000,000 | nM | Solubility (hydrochloride salt) in buffer at pH 7.4 and at 25 degree celsius. | CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | -1.221849 |
CHEMBL274070 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1 | '=' | 0.06 | mg kg-1 | Solubility is determined at pH 7.0 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1 | -6.782201 |
CHEMBL214665 | COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1 | '>' | 1,000,000 | nM | Aqueous solubility at pH 7.4 | COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1 | -3 |
CHEMBL538824 | CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21.Cl | '=' | 19 | ug.mL-1 | Solubility in phosphate buffer at pH 5.5 | CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21.Cl | -4.515183 |
CHEMBL540370 | CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCN3CCCCC3)c2)c2cccnc21.Cl.Cl | '>' | 1,000 | ug.mL-1 | Solubility in phosphate buffer at pH 2.5 | CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCN3CCCCC3)c2)c2cccnc21.Cl.Cl | -2.860821 |
CHEMBL216592 | O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | '>' | 500,000 | nM | Solubility in sodium phosphate buffer at pH 7.4 | O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -3.30103 |
CHEMBL216164 | O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O | '>' | 500,000 | nM | Solubility in sodium phosphate buffer at pH 7.4 | O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O | -3.30103 |
CHEMBL3426939 | CCOc1ccc(-c2nc(NC(=O)[C@@H](N)Cc3ccccc3)sc2-c2cc(OC)c(OC)c(OC)c2)cc1.Cl | '=' | 436,200 | nM | Aqueous solubility of the compound | CCOc1ccc(-c2nc(NC(=O)[C@@H](N)Cc3ccccc3)sc2-c2cc(OC)c(OC)c(OC)c2)cc1.Cl | -3.360314 |
CHEMBL384157 | CN(CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 | '=' | 16 | ug.mL-1 | Solubility in sodium acetate/acetic acid buffer at pH 5 | CN(CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 | -4.472066 |
CHEMBL1834682 | O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCOCC1)Nc1cc(F)cc(F)c1 | '=' | 99 | ug.mL-1 | Aqueous solubility of compound by chemiluminescent nitrogen detection analysis | O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCOCC1)Nc1cc(F)cc(F)c1 | -3.658997 |
CHEMBL1834681 | O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCCOC1)Nc1cc(F)cc(F)c1 | '=' | 56 | ug.mL-1 | Aqueous solubility of compound by chemiluminescent nitrogen detection analysis | O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)C1CCCOC1)Nc1cc(F)cc(F)c1 | -3.906444 |
CHEMBL474115 | CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCN1CCCC1 | '>' | 100 | ug.mL-1 | Aqueous solubility at pH 7.4 | CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCN1CCCC1 | -3.640083 |
CHEMBL219490 | CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O | '>' | 500,000 | nM | Solubility in sodium phosphate buffer at pH 7.4 | CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O | -3.30103 |
CHEMBL219043 | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O | '>' | 500,000 | nM | Solubility in sodium phosphate buffer at pH 7.4 | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)O | -3.30103 |
CHEMBL219595 | N=C(N)NCCC[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)C(=O)O | '>' | 500,000 | nM | Solubility in sodium phosphate buffer at pH 7.4 | N=C(N)NCCC[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)C(=O)O | -3.30103 |
CHEMBL1802942 | COc1cc2[nH]c3c(c(=O)c2cc1Cl)C[S+]([O-])CC3 | '=' | 45,000 | nM | Aqueous solubility of compound at pH 7.4 by HPLC analysis | COc1cc2[nH]c3c(c(=O)c2cc1Cl)C[S+]([O-])CC3 | -4.346787 |
CHEMBL3422001 | Cc1ccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)nc1 | '>=' | 200,000 | nM | Solubility of the compound in PBS buffer at pH 7.4 by shake-flask method | Cc1ccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)nc1 | -3.69897 |
CHEMBL1801172 | O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NS(=O)(=O)c2ccc3ccccc3c2)nc1 | '=' | 34 | ug.mL-1 | Aqueous solubility of the compound in PBS at pH 7.4 | O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NS(=O)(=O)c2ccc3ccccc3c2)nc1 | -4.09739 |
CHEMBL251429 | Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1 | '=' | 41,500 | ug.mL-1 | Solubility in water | Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4F)CC3)cccc2n1 | -0.963395 |
CHEMBL1834975 | COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O | '=' | 4,200 | nM | Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis | COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O | -5.376751 |
CHEMBL1834986 | Fc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c(Cl)c1 | '=' | 4,200 | nM | Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis | Fc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c(Cl)c1 | -5.376751 |
CHEMBL1835091 | Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1 | '=' | 4,200 | nM | Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis | Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1 | -5.376751 |
CHEMBL1834767 | COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O | '=' | 14,500 | nM | Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis | COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O | -4.838632 |
CHEMBL1778604 | Cc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12 | '=' | 112 | ug.mL-1 | Aqueous solubility of the compound in phosphate buffer at pH 7.2 after 24 hrs by shake flask method | Cc1c(C(=O)O)sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCC3)cc12 | -3.743716 |
CHEMBL2381559 | CCCCCn1c(=O)nc(-c2ccc(NC)nc2)c2oc3ccc(-c4cnn(C)c4)cc3c21 | '>' | 1,000 | ug.mL-1 | Solubility of the compound in phosphate buffer at pH 2.0 after 24 hrs at 25 degC by LC-MS analysis | CCCCCn1c(=O)nc(-c2ccc(NC)nc2)c2oc3ccc(-c4cnn(C)c4)cc3c21 | -2.645936 |
CHEMBL1778865 | COc1cc(F)ccc1-c1cncc(CNCC2CC2)n1 | '=' | 340,000 | nM | Equilibrium solubility of the compound at pH 7.4 | COc1cc(F)ccc1-c1cncc(CNCC2CC2)n1 | -3.468521 |
CHEMBL1779013 | COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccn2)c1 | '=' | 200,000 | nM | Equilibrium solubility of the compound at pH 7.4 | COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccn2)c1 | -3.69897 |
CHEMBL2164672 | N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1 | '>' | 4,900,000 | nM | Aqueous solubility of the compound at pH 7.4 | N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1 | -2.309804 |
CHEMBL2165605 | O=c1cc(COc2ccc(Cl)cc2)[nH][nH]1 | '=' | 250,000 | nM | Aqueous solubility of the compound in PBS after 45 mins | O=c1cc(COc2ccc(Cl)cc2)[nH][nH]1 | -3.60206 |
CHEMBL2391591 | O=C(COc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1 | '=' | 7,900 | nM | Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis | O=C(COc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1 | -5.102373 |
CHEMBL3126835 | CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2 | '=' | 450 | ug.mL-1 | Solubility of the compound in amorphous form in phosphate buffer at pH 6.5 | CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2 | -3.166235 |
CHEMBL3127126 | Nc1nc(-c2ccc(OCc3ccccc3)cc2)cc(=O)[nH]1 | '<' | 1,000 | nM | Solubility of the compound in phosphate buffer at pH 7.4 | Nc1nc(-c2ccc(OCc3ccccc3)cc2)cc(=O)[nH]1 | -6 |
CHEMBL3127121 | Nc1nc(-c2cccc(C(F)(F)F)c2)cc(=O)[nH]1 | '=' | 36,000 | nM | Solubility of the compound in phosphate buffer at pH 7.4 | Nc1nc(-c2cccc(C(F)(F)F)c2)cc(=O)[nH]1 | -4.443697 |
CHEMBL13210 | CC(C)(C)/[N+]([O-])=C/c1ccccc1 | '=' | 26,500 | ug.mL-1 | Solubility in water | CC(C)(C)/[N+]([O-])=C/c1ccccc1 | -0.825333 |
CHEMBL2409187 | CC(=O)Nc1cc(Nc2cc(Nc3cn(CCO)cn3)n3ncc(C#N)c3n2)ccc1C | '=' | 83,000 | nM | Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs | CC(=O)Nc1cc(Nc2cc(Nc3cn(CCO)cn3)n3ncc(C#N)c3n2)ccc1C | -4.080922 |
CHEMBL2409182 | CC(=O)Nc1cc(Nc2cc(NC3CCC3)n3ncc(C#N)c3n2)c(F)cc1C | '=' | 5,000 | nM | Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs | CC(=O)Nc1cc(Nc2cc(NC3CCC3)n3ncc(C#N)c3n2)c(F)cc1C | -5.30103 |
CHEMBL2419109 | COCCOCCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c(OCCOCCOC)c1OCCOCCOC | '=' | 2,000 | ug.mL-1 | Solubility of the compound in water after 40 hrs | COCCOCCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c(OCCOCCOC)c1OCCOCCOC | -2.59009 |
CHEMBL394052 | CC(C)(C)c1csc(NC(=O)c2ccn3c(=O)c(/C=C/c4nnn[nH]4)c(N4CCC[C@@H](OC(=O)NCC[N+](C)(C)CC(=O)[O-])C4)nc3c2)n1 | '=' | 747 | 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[C@@H](OC(=O)NCC[N+](C)(C)CC(=O)[O-])C4)nc3c2)n1 | -2.967908 |
CHEMBL1173712 | CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(O)cc3)cc1)CC2.Cl | '<' | 5,000 | nM | Aqueous solubility of the compound | CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(O)cc3)cc1)CC2.Cl | -5.30103 |
CHEMBL536743 | CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl | '<' | 5,000 | nM | Aqueous solubility of the compound | CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl | -5.30103 |
CHEMBL3741967 | N#Cc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c1 | '=' | 256,300 | nM | Solubility of compound in water | N#Cc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c1 | -3.591251 |
CHEMBL101075 | CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCc1ccccn1)C(C)C | '=' | 4 | ug.mL-1 | Aqueous solubility (37 degree C) | CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCc1ccccn1)C(C)C | -5.28107 |
CHEMBL87280 | COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1 | '=' | 3,500 | ug.mL-1 | Aqueous solubility | COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1 | -2.134062 |
CHEMBL1089341 | CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2cc(OC)ccc2c1=O | '=' | 3,000 | nM | Solubility of compound in PBS buffer at pH 7.4 | CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2cc(OC)ccc2c1=O | -5.522879 |
CHEMBL1836598 | O=[N+]([O-])c1cn2c(n1)OC[C@@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2 | '=' | 0.88 | ug.mL-1 | Aqueous solubility of the compound in water at pH 7 by HPLC analysis | O=[N+]([O-])c1cn2c(n1)OC[C@@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2 | -5.682173 |
CHEMBL1627113 | CCCC(=O)[N-]S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1.[Na+] | '=' | 26 | ug.mL-1 | Aqueous solubility in water by HPLC analysis | CCCC(=O)[N-]S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1.[Na+] | -4.32748 |
CHEMBL13485 | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C | '=' | 3,259 | 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)Nc3ccc(Cl)cc32)c1C | -2.104898 |
CHEMBL163168 | O=C(O)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 | '=' | 38 | nM | Aqueous solubility (20 degree C) | O=C(O)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 | -7.420216 |
CHEMBL586213 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(OC(F)(F)F)cc(-c3cccnc3)c1)CC2 | '<' | 0.1 | ug.mL-1 | Equilibrium solubility of the compound in phosphate buffer saline after 24 hrs by LC-MS analysis at pH 7.4 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(OC(F)(F)F)cc(-c3cccnc3)c1)CC2 | -6.696701 |
CHEMBL2387691 | Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O | '=' | 800 | ug.mL-1 | Solubility of the compound at pH 7.4 | Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O | -2.687367 |
CHEMBL2178371 | Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O | '=' | 113,000 | nM | Solubility in 0.1 M phosphate buffer at pH 7.4 at 25 degC incubated for 24 hrs | Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O | -3.946922 |
CHEMBL2181088 | Cc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2 | '=' | 178 | ug.mL-1 | Solubility of the compound in phosphate buffer saline at pH 7 | Cc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2 | -3.436766 |
CHEMBL2035187 | C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2 | '>' | 150 | ug.mL-1 | Solubility of the compound in phosphate buffer saline at pH 7 | C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2 | -3.498392 |
CHEMBL2181329 | CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2 | '=' | 147 | ug.mL-1 | Solubility of the compound in phosphate buffer saline at pH 7 | CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2 | -3.509015 |
CHEMBL2171994 | CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1 | '=' | 2,500,000 | nM | Aqueous solubility of the compound in at pH 7.4 | CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1 | -2.60206 |
CHEMBL1202631 | C[C@H](N)C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O | '=' | 70 | ug.mL-1 | Solubility (at pH 7.4) | C[C@H](N)C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O | -3.815663 |
CHEMBL267001 | CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN4CCOCC4)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C | '<' | 4 | ug.mL-1 | Solubility in water using UV assay | CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN4CCOCC4)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C | -5.361292 |
CHEMBL3342106 | O=C([O-])CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1.[Na+].[Na+] | '=' | 20,300 | ug.mL-1 | Solubility of the compound in water at 25 degC by HPLC analysis | O=C([O-])CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1.[Na+].[Na+] | -1.441814 |
CHEMBL3342353 | COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1OC(=O)c1cc2ccccc2cc1OC | '<' | 100 | ug.mL-1 | Aqueous solubility in water | COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1OC(=O)c1cc2ccccc2cc1OC | -3.709237 |
CHEMBL392430 | Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[n+]3[O-])CC2)c(=O)n(-c2ccc(F)cc2)n1C | '>' | 2,000 | ug.mL-1 | Solubility in water at pH 7.4 | Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[n+]3[O-])CC2)c(=O)n(-c2ccc(F)cc2)n1C | -2.460964 |
CHEMBL575904 | Cc1nsc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1 | '=' | 68,000 | nM | Aqueous solubility of the compound | Cc1nsc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1 | -4.167491 |
CHEMBL3355174 | CC(C)n1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1 | '=' | 1,400 | nM | Solubility in 1% DNSO/buffer at pH 7.4 after 24 hrs by HPLC analysis | CC(C)n1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1 | -5.853872 |
CHEMBL1632254 | O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(F)cn3)cc1)C2 | '=' | 275 | ug.mL-1 | Solubility of the compound in water at pH 1.0 by HPLC | O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(F)cn3)cc1)C2 | -3.129268 |
CHEMBL341975 | CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O | '=' | 67 | ug.mL-1 | Compound was evaluated for the solubility at pH 7.4 | CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O | -4.008272 |
CHEMBL1950351 | CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2 | '=' | 480 | ug.mL-1 | Aqueous solubility of the compound at pH 7.4 | CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2 | -2.994206 |
CHEMBL1203091 | Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1 | '>' | 20,000 | ug.mL-1 | Aqueous solubility | Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1 | -1.428158 |
CHEMBL1650462 | Nc1nnc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)s1 | '=' | 19,000 | nM | Solubility of the compound at pH 7.4 | Nc1nnc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)s1 | -4.721246 |
CHEMBL1650281 | Cc1cc(C)cc(-c2nnc(N)s2)c1 | '=' | 400,000 | nM | Solubility of the compound at pH 7.4 | Cc1cc(C)cc(-c2nnc(N)s2)c1 | -3.39794 |
CHEMBL150231 | COC1(C(=N)/C=C(\O)OCc2ccc3c(ccc(=O)n3C)c2)CCOCC1 | '=' | 150,000 | nM | Aqueous solubility was determined | COC1(C(=N)/C=C(\O)OCc2ccc3c(ccc(=O)n3C)c2)CCOCC1 | -3.823909 |