Datasets:
jiahborcn
/
chembl_aqsol

Dataset card Viewer Files Community
1
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
CHEMBL303100
CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)OCc2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
'<'
1,000
nM
Solubility (phosphate-buffered saline, pH =7.4)
CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)OCc2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
-6
CHEMBL395955
NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
null
5,200
nM
ASTRAZENECA: Solubility in pH7.4 buffer using solid starting material using the method described in J. Assoc. Lab. Autom. 2011, 16, 276-284. Experimental range 0.10 to 1500 uM
NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
-5.283997
CHEMBL2447997
Cl.Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(Cl)cc2)CC1
'>'
20,000
ug.mL-1
Aqueous solubility
Cl.Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(Cl)cc2)CC1
-1.469045
CHEMBL1203074
CC(C)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl
'>'
20,000
ug.mL-1
Aqueous solubility
CC(C)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl
-1.364534
CHEMBL1328878
COc1ccc(CCN(C)C(=O)C2CCCN(Cc3ccc(OC)c(OC)c3)C2)cc1OC
'>'
500,000
nM
Solubility of compound in phosphate buffered saline buffer
COc1ccc(CCN(C)C(=O)C2CCCN(Cc3ccc(OC)c(OC)c3)C2)cc1OC
-3.30103
CHEMBL1202628
Cl.N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O
'='
60
ug.mL-1
Solubility (at pH 7.4)
Cl.N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O
-3.94938
CHEMBL407427
CCCOc1c(OCCCn2ccnc2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
'='
800
ug.mL-1
Water solubility at pH 6
CCCOc1c(OCCCn2ccnc2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
-2.887007
CHEMBL2382401
CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
'='
58,000
nM
Aqueous solubility of the compound in PBS buffer at pH 7.2 at 100 uM after 24 hrs
CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
-4.236572
CHEMBL1645016
Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1
'='
1
ug.mL-1
Aqueous solubility of the compound
Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1
-5.581471
CHEMBL1645008
O=C(c1cccc(C#Cc2ccccn2)c1)N1CCN(c2ccccn2)CC1
'='
51
ug.mL-1
Aqueous solubility of the compound
O=C(c1cccc(C#Cc2ccccn2)c1)N1CCN(c2ccccn2)CC1
-3.858797
CHEMBL1645020
COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccn1
'>'
100
ug.mL-1
Aqueous solubility of the compound
COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccn1
-3.601467
CHEMBL1682262
Clc1cccc2c(-c3nsc(CN4CCCC4)n3)cn(CC3CCOCC3)c12
'<'
1
ug.mL-1
Aqueous solubility of the compound at pH 7.4
Clc1cccc2c(-c3nsc(CN4CCCC4)n3)cn(CC3CCOCC3)c12
-5.620113
CHEMBL312006
NS(=O)(=O)c1cc2c(s1)SC(CC(=O)O)C(=O)N2
'='
2,400
ug.mL-1
Solubility in pH 5.2 buffer
NS(=O)(=O)c1cc2c(s1)SC(CC(=O)O)C(=O)N2
-2.10885
CHEMBL9
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
'='
200
ug.mL-1
Solubility in phosphate buffer (0.1 M) at 25 degree centigrade(pH 7.4)
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
-3.203218
CHEMBL3126271
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3ccncc3)c(F)c2)C(=O)O1
'='
17,724,000
nM
Aqueous solubility of the compound by HPLC analysis
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3ccncc3)c(F)c2)C(=O)O1
-1.751438
CHEMBL1669632
COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)c(F)c2)c1
'<'
1
ug.mL-1
Aqueous solubility of the compound
COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)c(F)c2)c1
-5.623772
CHEMBL84974
CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CCF)c1=O
'<'
0.1
ug.mL-1
Solubility (pH 7.4)
CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CCF)c1=O
-6.590524
CHEMBL81717
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
'='
26,000,000
nM
Solubility of the compound in phosphate buffer saline at pH 9.0 after 20 mins by HPLC analysis
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
-1.585027
CHEMBL3120197
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
'>'
50,000,000
nM
Solubility of the compound in phosphate buffer saline at pH 9.0 after 20 mins by HPLC analysis
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
-1.30103
CHEMBL545756
Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(CN3CCOCC3)cc2)cs1
'='
12,100
ug.mL-1
Solubility measured in water
Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(CN3CCOCC3)cc2)cs1
-1.522439
CHEMBL265560
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN(C)C)C(C)C
'='
385
ug.mL-1
Aqueous solubility at a pH of 7.4.
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN(C)C)C(C)C
-3.287878
CHEMBL112418
CCOC(=O)N1CCC(S(=O)(=O)CCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1
'<'
1,000
ug.mL-1
Aqueous solubility
CCOC(=O)N1CCC(S(=O)(=O)CCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1
-2.678113
CHEMBL541341
CN1CCN(Cc2ccc(C(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1.Cl
'='
5,000
ug.mL-1
Solubility measured in water
CN1CCN(Cc2ccc(C(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1.Cl
-1.92009
CHEMBL1630820
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nn1)C2
'='
31
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(OC(F)(F)F)cc3)nn1)C2
-4.149452
CHEMBL78490
CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccco4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
'='
22
ug.mL-1
Aqueous solubility was determined
CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccco4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
-4.550702
CHEMBL420225
CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2C)n(CCN2CCCC2)c1=O
'='
25.2
ug.mL-1
Solubility (pH 7.4)
CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2C)n(CCN2CCCC2)c1=O
-4.226613
CHEMBL1202609
C[C@H](N)C(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O
'='
18,000
ug.mL-1
Aqueous solubility
C[C@H](N)C(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O
-1.434841
CHEMBL19661
Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2noc(C)c2Cl)c(C)c1CC#N
'='
70,000
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)Nc2noc(C)c2Cl)c(C)c1CC#N
-0.835222
CHEMBL3613679
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCOCCOCCOCCOCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
'='
1,600
ug.mL-1
Solubility of the compound in water at pH 7
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCOCCOCCOCCOCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
-2.763928
CHEMBL1202625
Cl.NCC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O
'='
33,000
ug.mL-1
Aqueous solubility
Cl.NCC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O
-1.14506
CHEMBL295572
NC(=O)CC[C@H](N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
'='
50
ug.mL-1
Aqueous solubility
NC(=O)CC[C@H](N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
-3.964228
CHEMBL218650
C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
'='
0.31
ug.mL-1
Aqueous solubility of compound at pH7 for 4 hrs by HPLC analysis
C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
-6.236579
CHEMBL1949834
O=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
'<'
25,000
nM
Aqueous solubility of the compound at pH 7
O=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
-4.60206
CHEMBL2112249
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
'='
1,500
ug.mL-1
Aqueous solubility was determined
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
-2.708672
CHEMBL109450
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O
'='
5,000
nM
Aqueous solubility in phosphate buffer of pH 7.4
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O
-5.30103
CHEMBL347788
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(N)c2)C(=O)O)cc1
'='
525
ug.mL-1
Solubility in phosphate buffer at pH 7.4.
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(N)c2)C(=O)O)cc1
-3.029297
CHEMBL3092753
NC(N)=NC(=O)c1ccc2c(c1)Cc1ccccc1-2
'<'
1
ug.mL-1
Aqueous solubility of the compound in second liquid of Japanese pharmacopoeia at pH 6.8 after 20 hrs by liquid chromatographic analysis
NC(N)=NC(=O)c1ccc2c(c1)Cc1ccccc1-2
-5.400173
CHEMBL1836073
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OC/C=C/c1ccc(OC(F)(F)F)cc1)C2
'='
1.5
ug.mL-1
Aqueous solubility of the compound in water at pH 7 by HPLC analysis
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OC/C=C/c1ccc(OC(F)(F)F)cc1)C2
-5.409705
CHEMBL227875
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
'='
19
ug.mL-1
Aqueous solubility of the compound in water at pH 7 by HPLC analysis
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
-4.276655
CHEMBL1817715
O=C(c1cccc(Cl)c1)n1c(=S)[nH]c2ccccc21
'='
400,000
nM
Aqueous solubility of the compound in water
O=C(c1cccc(Cl)c1)n1c(=S)[nH]c2ccccc21
-3.39794
CHEMBL1817721
CCCCCCCCCCCCCCCC(=O)n1c(=S)oc2ccccc21
'='
63,000
nM
Aqueous solubility of the compound in water
CCCCCCCCCCCCCCCC(=O)n1c(=S)oc2ccccc21
-4.200659
CHEMBL1817731
CCCCCC(=O)n1c(=O)oc2ccccc21
'='
150,000
nM
Aqueous solubility of the compound in water
CCCCCC(=O)n1c(=O)oc2ccccc21
-3.823909
CHEMBL3604426
COc1ccnc(-c2nnc3n2C[C@H](C)N(C(=O)c2cccc(Cl)c2Cl)C3)c1
'='
260,000
nM
Solubility in pH 7 solution
COc1ccnc(-c2nnc3n2C[C@H](C)N(C(=O)c2cccc(Cl)c2Cl)C3)c1
-3.585027
CHEMBL1836066
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCc1ccc(OC(F)(F)F)cc1)C2
'='
11
ug.mL-1
Aqueous solubility of the compound in water at pH 7 by HPLC analysis
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCc1ccc(OC(F)(F)F)cc1)C2
-4.546671
CHEMBL3628976
CCN(CC)c1ccc(C=C2CC(=Cc3ccc(N(CCOCCOCCOCCOC)CCOCCOCCOCCOC)cc3)C2)cc1
'='
1,800
ug.mL-1
Solubility of the compound in PBS
CCN(CC)c1ccc(C=C2CC(=Cc3ccc(N(CCOCCOCCOCCOC)CCOCCOCCOCCOC)cc3)C2)cc1
-2.589169
CHEMBL568430
CNC(=O)c1ccc(-c2ccc(C(=O)N[C@H](C(=O)NC)C3CCCCC3)o2)cc1
'='
17
ug.mL-1
Solubility of compound at pH 7.4 by high throughput screening
CNC(=O)c1ccc(-c2ccc(C(=O)N[C@H](C(=O)NC)C3CCCCC3)o2)cc1
-4.368861
CHEMBL528694
Cc1cccnc1Nc1nc(-c2ccccn2)cs1
'='
10,000
nM
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
Cc1cccnc1Nc1nc(-c2ccccn2)cs1
-5
CHEMBL572056
CC[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(OP(=O)([O-])[O-])cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.[Na+].[Na+]
'='
96,800
ug.mL-1
Aqueous solubility of the compound
CC[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(OP(=O)([O-])[O-])cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.[Na+].[Na+]
-0.799144
CHEMBL3634035
CCC(F)(F)Cc1c[nH]c2ccccc12
'='
182,000
nM
Aqueous solubility of the compound at pH 6.5
CCC(F)(F)Cc1c[nH]c2ccccc12
-3.739929
CHEMBL476339
Cc1ccnc(Nc2nc(-c3ccccn3)cs2)c1
'>'
100,000
nM
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
Cc1ccnc(Nc2nc(-c3ccccn3)cs2)c1
-4
CHEMBL3623310
FC(F)(F)c1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)nc1
'<'
10,000
nM
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
FC(F)(F)c1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)nc1
-5
CHEMBL3623316
CCOc1ccc(-c2nc(Nc3ccc(Cl)cn3)sc2Cl)nc1
'<'
10,000
nM
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
CCOc1ccc(-c2nc(Nc3ccc(Cl)cn3)sc2Cl)nc1
-5
CHEMBL3623320
Clc1ccc(Nc2nc(-c3ncccn3)c(Cl)s2)nc1
'<'
10,000
nM
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
Clc1ccc(Nc2nc(-c3ncccn3)c(Cl)s2)nc1
-5
CHEMBL3623321
Clc1ccc(Nc2nc(-c3cnccn3)cs2)nc1
'<'
10,000
nM
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
Clc1ccc(Nc2nc(-c3cnccn3)cs2)nc1
-5
CHEMBL3623322
Clc1ccc(Nc2nc(-c3cnccn3)c(Cl)s2)nc1
'<'
10,000
nM
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
Clc1ccc(Nc2nc(-c3cnccn3)c(Cl)s2)nc1
-5
CHEMBL577301
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)COC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC
'='
14,500
ug.mL-1
Solubility in water by HPLC
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)COC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC
-2.49311
CHEMBL2204077
CCN(CC)Cc1c(O)c(O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
'='
7,710
nM
Solubility of the compound in water by UV-visible spectrophotometry
CCN(CC)Cc1c(O)c(O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
-5.112946
CHEMBL55415
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
'='
6,950
nM
Solubility of the compound in water by UV-visible spectrophotometry
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
-5.158015
CHEMBL4211262
CCCCn1c2ccccc2c2cc(CNCCCCCNCc3cc4c5ccccc5n(CCCC)c4c(C(C)C)n3)nc(C(C)C)c21.Cl
'>'
10,000
ug.mL-1
Solubility of the compound in water
CCCCn1c2ccccc2c2cc(CNCCCCCNCc3cc4c5ccccc5n(CCCC)c4c(C(C)C)n3)nc(C(C)C)c21.Cl
-1.84226
CHEMBL1202632
C[C@H](N)C(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O
'='
29,000
ug.mL-1
Aqueous solubility
C[C@H](N)C(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O
-1.214197
CHEMBL3740500
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCOP(=O)([O-])[O-].[Na+].[Na+]
'='
61,000
ug.mL-1
Aqueous solubility of the compound in Tris buffer at pH 7.4 at room temperature by HPLC analysis
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCOP(=O)([O-])[O-].[Na+].[Na+]
-0.92595
CHEMBL578579
CC1(CC(=O)NCc2ccc(N3CCOCC3)cc2)CC2(CCCCC2)OO1
'>'
49
ug.mL-1
Aqueous solubility in phosphate buffered saline at 25 mM at pH 7.4 after 16 to 24 hrs
CC1(CC(=O)NCc2ccc(N3CCOCC3)cc2)CC2(CCCCC2)OO1
-3.899204
CHEMBL570015
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1
'='
5
ug.mL-1
Aqueous solubility at pH 6.4
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1
-5.015858
CHEMBL218954
O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccc(O)cc1)C(=O)O
'>'
500,000
nM
Solubility in sodium phosphate buffer at pH 7.4
O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccc(O)cc1)C(=O)O
-3.30103
CHEMBL220028
O=C(O)CC[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
'>'
500,000
nM
Solubility in sodium phosphate buffer at pH 7.4
O=C(O)CC[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
-3.30103
CHEMBL387165
O=C(O)C[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
'>'
500,000
nM
Solubility in sodium phosphate buffer at pH 7.4
O=C(O)C[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
-3.30103
CHEMBL382794
CCN(C(=O)c1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
'='
59,800
nM
Solubility in PBS at pH 7.4
CCN(C(=O)c1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
-4.223299
CHEMBL480558
CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1
'='
6,700
ug.mL-1
Solubility in Phosal PG50/Tween-80/water
CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1
-1.667879
CHEMBL205672
Fc1ccc(Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)cc1
'<'
100
nM
Solubility in phosphate buffer at pH 7.4
Fc1ccc(Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)cc1
-7
CHEMBL1668874
CSc1ccc(OCc2nc(Cl)c([N+](=O)[O-])n2C)cc1
'='
17,100
nM
Aqueous solubility of the compound at pH 1.5 at 25 degC
CSc1ccc(OCc2nc(Cl)c([N+](=O)[O-])n2C)cc1
-4.767004
CHEMBL1668881
Cn1c([N+](=O)[O-])cnc1COc1ccnc(N2CCNCC2)c1
'='
3,500
nM
Aqueous solubility of the compound at pH 7.5 at 25 degC
Cn1c([N+](=O)[O-])cnc1COc1ccnc(N2CCNCC2)c1
-5.455932
CHEMBL1668882
CSc1ccc(OCc2ncc(Cl)n2C)cc1
'='
8,700
nM
Aqueous solubility of the compound at pH 7.5 at 25 degC
CSc1ccc(OCc2ncc(Cl)n2C)cc1
-5.060481
CHEMBL1668240
O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
'='
395
ug.mL-1
Solubility of the compound in 0.05 M phosphate buffer at pH 6.5
O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
-3.127691
CHEMBL204593
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
'='
2,500
ug.mL-1
Solubility in water
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
-2.141613
CHEMBL1922188
Cc1cn(CC(=O)N(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NC[C@H](C)N(CC(=O)N[C@@H](CCCCN)C(N)=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)[C@@H](C)CNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)[C@@H](C)CNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)c(=O)[nH]c1=O
'>'
500,000
nM
Solubility of the compound in water
Cc1cn(CC(=O)N(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NC[C@H](C)N(CC(=O)N[C@@H](CCCCN)C(N)=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)[C@@H](C)CNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)[C@@H](C)CNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)c(=O)[nH]c1=O
-3.30103
CHEMBL1922189
Cc1cn(CC(=O)N(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NC[C@@H](C)N(CC(=O)N[C@H](CCCCN)C(N)=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)[C@H](C)CNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)[C@H](C)CNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)c(=O)[nH]c1=O
'>'
500,000
nM
Solubility of the compound in water
Cc1cn(CC(=O)N(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NC[C@@H](C)N(CC(=O)N[C@H](CCCCN)C(N)=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)[C@H](C)CNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)[C@H](C)CNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)c(=O)[nH]c1=O
-3.30103
CHEMBL1091534
O=C1/C(=C/c2c[nH]c3ccc(Cl)cc23)Oc2cc(O)cc(O)c21
'='
1
ug.mL-1
Aqueous solubility at pH 7.4
O=C1/C(=C/c2c[nH]c3ccc(Cl)cc23)Oc2cc(O)cc(O)c21
-5.515507
CHEMBL1088834
Cc1[nH]c2ccc(Br)cc2c1/C=C1\Oc2cc(O)cc(O)c2C1=O
'='
1
ug.mL-1
Aqueous solubility at pH 7.4
Cc1[nH]c2ccc(Br)cc2c1/C=C1\Oc2cc(O)cc(O)c2C1=O
-5.586813
CHEMBL1091864
O=C1/C(=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
'='
1
ug.mL-1
Aqueous solubility at pH 7.4
O=C1/C(=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
-5.606189
CHEMBL1089653
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2C
'='
1
ug.mL-1
Aqueous solubility at pH 7.4
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2C
-5.54575
CHEMBL1089823
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCOCC1
'='
6
ug.mL-1
Aqueous solubility at pH 7.4
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCOCC1
-4.875535
CHEMBL242459
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
'>'
500,000
nM
Solubility in sodium phosphate buffer at pH 7.4
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
-3.30103
CHEMBL243124
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2c(Cl)cccc2Cl)CC1
'='
31,000
nM
Solubility in sodium phosphate buffer at pH 7.4
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2c(Cl)cccc2Cl)CC1
-4.508638
CHEMBL1079590
CC(C)Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1
'='
70,000
nM
Aqueous solubility at pH 7
CC(C)Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1
-4.154902
CHEMBL1203035
Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2)CC1
'<'
10,000
ug.mL-1
Aqueous solubility
Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2)CC1
-1.725966
CHEMBL1203063
CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl
'>'
20,000
ug.mL-1
Aqueous solubility
CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl
-1.390083
CHEMBL1203061
Cl.O=C(NCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(N2CCC(Cc3ccccc3)CC2)CC1
'<'
200
ug.mL-1
Aqueous solubility
Cl.O=C(NCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(N2CCC(Cc3ccccc3)CC2)CC1
-3.462498
CHEMBL545057
CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
'='
13,900
ug.mL-1
Solubility (pH 7.4, 25 degree C)
CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
-1.50142
CHEMBL419608
O=C(Cc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)Nc1ccc(-n2ccccc2=O)cc1
'<'
10
ug.mL-1
Solubility in pH 7.0 phosphate buffer
O=C(Cc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)Nc1ccc(-n2ccccc2=O)cc1
-4.703633
CHEMBL1689043
CCCCc1nn2c(c1C(=O)NC(CC)(CC)c1ccc(C)cc1)NC(c1ccccc1)CC2(C)C.Cl
'='
0.45
ug.mL-1
Aqueous solubility of the compound at pH 1.2 by HPLC
CCCCc1nn2c(c1C(=O)NC(CC)(CC)c1ccc(C)cc1)NC(c1ccccc1)CC2(C)C.Cl
-6.065426
CHEMBL3545252
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
'='
6
ug.mL-1
Aqueous solubility was determined; range 5-6
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
-5.157323
CHEMBL333747
NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1
'='
2,300
ug.mL-1
Solubility (pH 7.4, 25 degree C)
NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1
-2.120169
CHEMBL1203075
Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(c2nc3ccccc3s2)CC1
'='
1,000
ug.mL-1
Aqueous solubility
Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(c2nc3ccccc3s2)CC1
-2.749032
CHEMBL1203046
Cl.Oc1nc2cc3cc(OCCCc4nnnn4C4CCNCC4)ccc3[nH]c-2n1
'>'
20,000
ug.mL-1
Aqueous solubility
Cl.Oc1nc2cc3cc(OCCCc4nnnn4C4CCNCC4)ccc3[nH]c-2n1
-1.333346
CHEMBL1933794
Oc1c2c(nn1-c1ccccn1)CCc1cc(Br)ccc1-2
'='
5
ug.mL-1
Solubility of compound in phosphate buffered saline at pH 7.4
Oc1c2c(nn1-c1ccccn1)CCc1cc(Br)ccc1-2
-4.835305
CHEMBL556498
O=C(O)c1ccc(OC/C=C\Cn2c(=O)c3ccccc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
'='
37
ug.mL-1
Aqueous solubility after 18 hrs at pH 7.4
O=C(O)c1ccc(OC/C=C\Cn2c(=O)c3ccccc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
-4.146605
CHEMBL560929
O=C(O)c1ccc(OC/C=C\Cn2c(=O)c3ccc(Cl)cc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
'='
51
ug.mL-1
Aqueous solubility after 18 hrs at pH 7.4
O=C(O)c1ccc(OC/C=C\Cn2c(=O)c3ccc(Cl)cc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
-4.035166
CHEMBL3734861
Cc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cnc1N1CCOCC1
'<'
1,000
nM
Aqueous solubility of compound
Cc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cnc1N1CCOCC1
-6
CHEMBL539697
CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
'='
0.3
ug.mL-1
Aqueous solubility of the compound at pH 9.0
CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
-6.320663
CHEMBL3740823
O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nc(Cc4ccccc4)no3)cc2)CC1
'='
41,000
nM
Solubility of compound in phosphate buffer at 2 mg for 20 hrs at pH 7.4 by UPLC analysis
O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nc(Cc4ccccc4)no3)cc2)CC1
-4.387216