smiles
stringlengths 8
834
| logS
float64 -11.48
2
| molecule_chembl_id
stringlengths 7
13
| assay_description
stringlengths 18
165
| MW
float64 78.1
5.11k
| LogP
float64 -23.67
12
| TPSA
float64 0
2.16k
| Complexity
float64 0
1
|
|---|---|---|---|---|---|---|---|
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCC2)c(I)c1
| -5.730487 |
CHEMBL243473
|
Solubility in phosphate buffer at pH 5.0
| 643.303 | 6.6902 | 42.68 | 0.4 |
Nc1nc2cc3c(cc2s1)CCNCC3
| -3.221849 |
CHEMBL2326487
|
Aqueous solubility of the compound
| 219.313 | 1.5667 | 50.94 | 0.363636 |
O=C(c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)NCCS(=O)(=O)O)c2cc(-c3ccc(F)cc3)ccc12
| -2.902104 |
CHEMBL99385
|
Aqueous solubility (pH 7)
| 590.658 | 5.1141 | 123.29 | 0.137931 |
CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]cnc4c3)CC1)O2
| -3.522879 |
CHEMBL1955896
|
Aqueous solubility at pH 6.5
| 407.474 | 3.1546 | 93.11 | 0.454545 |
COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O
| -5.045757 |
CHEMBL126657
|
Solubility of the compound in HEPES buffer at pH 7.4 after 24 hrs
| 288.73 | 3.9503 | 46.53 | 0.0625 |
C[S+]([O-])c1ccc(-c2ccc3ncc(-c4cccc([S+](C)[O-])c4)n3n2)cc1
| -3.69897 |
CHEMBL4451616
|
Solubility in pH 6.5 phosphate buffered saline after 20 hrs by shake flask method
| 395.509 | 3.5381 | 76.31 | 0.1 |
Clc1cnc(CNc2ccc3sncc3c2)s1
| -4.30103 |
CHEMBL4849726
|
Solubility of the compound in phospahte-buffered saline buffer at pH 7.4 incubated for 2 hrs by HPLC/UV analysis
| 281.793 | 4.0183 | 37.81 | 0.090909 |
CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
| -3.225658 |
CHEMBL1917584
|
Solubility of the compound at pH 7.4
| 406.887 | 3.69532 | 80.67 | 0.25 |
CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
| -3.535297 |
CHEMBL605996
|
Equilibrium solubility in 0.5% methylcellulose/2% Tween-80 in water
| 531.653 | 4.605 | 84.1 | 0.419355 |
COc1cc(C(=O)NC2CCNCC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2cc[nH]c2n1
| -3.050693 |
CHEMBL5202126
|
Aqueous solubility of compound
| 512.57 | 4.1131 | 130.26 | 0.285714 |
Clc1ccccc1C(Nc1ccccc1)c1c[nH]c2ccccc12
| -4.281498 |
CHEMBL2070878
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4
| 332.834 | 6.0228 | 27.82 | 0.047619 |
COc1cc(C(C)(C)C)ccc1C(=O)Nc1ccc(CC(=O)O)cc1
| -4.329152 |
CHEMBL4241985
|
Aqueous solubility of the compound
| 341.407 | 3.8721 | 75.63 | 0.3 |
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)NCC(C)(C)N)C(C)C
| -3.608079 |
CHEMBL319832
|
Aqueous solubility (37 degree C)
| 730.048 | 4.6895 | 155.25 | 0.780488 |
CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3cccc(F)c3)CC2)c(Cl)c1
| -5.004245 |
CHEMBL1287985
|
Aqueous solubility of the compound
| 403.929 | 4.7859 | 35.58 | 0.409091 |
CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCN3CCCCC3)c2)c2cccnc21.Cl.Cl
| -3.559791 |
CHEMBL540370
|
Solubility in phosphate buffer at pH 7.4
| 725.806 | 9.435 | 114.51 | 0.461538 |
CCN1CCN(C(=O)c2cn3c4c(cccc24)CCC3C2CCCCC2)CC1
| -2.034083 |
CHEMBL1209572
|
Aqueous solubility of the compound at citrate buffer of pH 4.9
| 379.548 | 4.4866 | 28.48 | 0.625 |
CCCOCCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -4.165465 |
CHEMBL245146
|
Solubility in sodium phosphate buffer at pH 7
| 380.573 | 4.258 | 59.59 | 0.954545 |
Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NS(=O)(=O)Cc2ccccc2)[C@@H](C)OCc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
| -3.39794 |
CHEMBL1795367
|
Solubility of the compound in buffer
| 1,127.44 | 8.38503 | 231.18 | 0.354839 |
COCCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
| -3.83385 |
CHEMBL4860991
|
Solubility of compound in phosphate buffer pH 7.4 using excess solid incubated for 24 hrs under agitation condition by reverse phase LC analysis
| 497.935 | 4.2478 | 119.7 | 0.24 |
O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -4.049865 |
CHEMBL215387
|
Solubility in sodium phosphate buffer at pH 7.4
| 392.584 | 5.24 | 78.43 | 0.913043 |
CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccc(Cl)cc1F
| -4.823909 |
CHEMBL4783492
|
Aqueous solubility of compound at pH 7.4
| 389.814 | 4.1477 | 72.48 | 0.157895 |
CCCN1CCC(N(CCOC)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
| -4.19382 |
CHEMBL4227422
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 387.446 | 4.0601 | 44.81 | 0.631579 |
CCCCCCCCCCNC(=O)NC1CCCCC1
| -2.807523 |
CHEMBL67158
|
Solubility in sodium phosphate buffer (0.1 M, pH 7.4) at 25 degrees C was determined
| 282.472 | 4.759 | 41.13 | 0.941176 |
C=CC(=O)Nc1cnccc1Nc1nc(NC2CCOCC2)ncc1Cl
| -3.823909 |
CHEMBL3590120
|
Solubility of the compound in aqueous phosphate buffer at 25 degC at pH 7.4 after 24 hrs
| 374.832 | 2.984 | 101.06 | 0.294118 |
CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
| -5.640155 |
CHEMBL413117
|
Solubility (buffer pH 7.4)
| 349.337 | 1.8502 | 88.56 | 0.411765 |
[2H]C([2H])([2H])Oc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCCC2
| -4.552842 |
CHEMBL4859828
|
Aqueous solubility of the compound
| 354.508305 | 5.5139 | 38.33 | 0.434783 |
Cc1ccc([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC2CC2)cn1
| -3.301575 |
CHEMBL2037494
|
Aqueous solubility of the compound by HPLC analysis
| 460.578 | 2.43002 | 82.61 | 0.481481 |
Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
| -4.346787 |
CHEMBL475813
|
Aqueous solubility of compound
| 275.315 | 3.32952 | 55.11 | 0.0625 |
CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
| -5.324644 |
CHEMBL536754
|
Aqueous solubility of the compound at pH 6.8
| 570.174 | 5.3036 | 82.11 | 0.5625 |
O=C(Nc1ccc2ccccc2n1)c1cc[nH]n1
| -4.372712 |
CHEMBL3604140
|
Aqueous solubility in pH 7.4 buffer
| 238.25 | 2.2102 | 70.67 | 0 |
CN1CC(=O)N[C@@H](CS(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(C)CC(=O)N[C@@H](COC(C)(C)C)C1=O
| -6.920819 |
CHEMBL4590066
|
Solubility of the compound in pH 7.4 phosphate buffered saline after 2 hrs by UV-HPLC analysis
| 964.267 | 7.8935 | 137.15 | 0.267857 |
COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)c(-c2nc(C)nc(N)n2)c1
| -4.559705 |
CHEMBL2206905
|
Equilibrium solubility of the compound in phosphate buffered saline after 48 to 72 hrs
| 507.964 | 1.61372 | 170.37 | 0.315789 |
NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)Cc4cccs4)cc2CC3)cc1
| -4.913459 |
CHEMBL1084361
|
Aqueous solubility in at pH 7.4
| 491.598 | 3.8759 | 127.07 | 0.125 |
Cc1cc2c(cc1C)C1(CO2)C(=O)N(Cc2ccccn2)c2ccccc21
| -4.773817 |
CHEMBL2296307
|
Solubility of the compound in phosphate buffered saline at pH 7.4
| 356.425 | 3.92374 | 42.43 | 0.217391 |
O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)C(c1ccccc1)c1ccccn1
| -4.805352 |
CHEMBL556481
|
Aqueous solubility by chemiluminescent nitrogen detection
| 511.025 | 5.468 | 65.54 | 0.166667 |
CCOP(C)(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
| -3.980404 |
CHEMBL4640759
|
Aqueous solubility of the compound in pH 6.8 buffer incubated for 24 hrs under shaking condition by UV-HPLC analysis
| 487.5 | 5.41262 | 106.1 | 0.153846 |
COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
| -5.30103 |
CHEMBL156495
|
Solubility (phosphate buffered saline)
| 518.526 | 2.79264 | 134.89 | 0.296296 |
CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
| -3.696804 |
CHEMBL513924
|
Solubility of compound at pH 7.4
| 395.528 | 4.2274 | 58.22 | 0.454545 |
O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO
| -2.848838 |
CHEMBL226853
|
Solubility in phosphate buffer at pH 4.8
| 402.451 | 3.5595 | 138.44 | 0.55 |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCOCCOCCOCCOCCOCCO)ccc3nc2-1
| -1.758616 |
CHEMBL4545469
|
Solubility of the compound in phosphate buffered saline by UV-spectroscopic analysis
| 628.675 | 1.5337 | 157.03 | 0.53125 |
NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(O)C2
| -1.538512 |
CHEMBL348573
|
Solubility (pH 7.4 buffer ar 25 degree C)
| 283.352 | -0.9138 | 114.53 | 0.428571 |
COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
| -5.107905 |
CHEMBL322153
|
Aqueous solubility of the compound in methanol incubated for 60 min by RP-HPLC-DAD analysis
| 411.483 | 2.9299 | 80.64 | 0.190476 |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3F)[C@H](CO)C1)C(=O)C2
| -4.091247 |
CHEMBL481196
|
Aqueous solubility of the compound
| 493.523 | 2.4476 | 90.81 | 0.714286 |
O=C(Cc1ccccc1)Nc1ccc2cc(C(=O)NO)sc2c1
| -4.91166 |
CHEMBL247183
|
Aqueous solubility of the compound at pH 7.4
| 326.377 | 3.2015 | 78.43 | 0.058824 |
Cc1sc(C2CCCN2C(=O)CN)cc1C(=O)Nc1nccs1
| -5.107349 |
CHEMBL4280404
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4 at 8 to 2000 uM by nephelometric method
| 350.469 | 2.38752 | 88.32 | 0.4 |
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 |
CHEMBL418305
|
Solubility (phosphate buffer, pH 7.4)
| 831.072 | 4.0852 | 229.66 | 0.555556 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -4.207608 |
CHEMBL4863501
|
Solubility of the compound in bis-tris propane at pH 7.5 by UPLC analysis
| 4,475.142 | -18.61496 | 1,853.53 | 0.641414 |
Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1
| -7 |
CHEMBL1688002
|
Aqueous solubility of compound at pH 7.4
| 345.324 | 5.20602 | 54.02 | 0.111111 |
CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CCC(C)N4CC(C)C)ncn3)cccc2s1
| -5.787232 |
CHEMBL455580
|
Solubility in phosphate buffered saline at pH 7
| 612.678 | 6.9702 | 109.34 | 0.366667 |
C/C(=C\C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(C(F)(F)F)nc1
| -4.744727 |
CHEMBL1221426
|
Aqueous solubility of the compound
| 447.24 | 4.8066 | 73.66 | 0.263158 |
COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
| -2.971363 |
CHEMBL1946325
|
Aqueous solubility of the compound at pH 7.4
| 418.476 | 5.5763 | 76.89 | 0.26087 |
Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
| -6.723864 |
CHEMBL1775036
|
Aqueous solubility of the compound after 24 to 36 hrs by LC/MS/MS analysis
| 529.497 | 5.6277 | 68.1 | 0.32 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
| -4.522879 |
CHEMBL445162
|
Aqueous solubility of compound at pH 7.4
| 418.862 | 3.7494 | 102.44 | 0.111111 |
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
| 0.99582 |
CHEMBL536151
|
Solubility in water
| 383.675 | 5.3355 | 49.33 | 0.133333 |
O=C(c1cc(F)cc(Cl)c1)N1CCn2nc(-c3ccc(F)cn3)cc2C1
| -4.971714 |
CHEMBL4098822
|
Aqueous solubility of compound at pH 7.4
| 374.778 | 3.5327 | 51.02 | 0.166667 |
COc1ccc(CN2CCN(C(=O)Nc3ccc(C(=O)N4CCCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)CC2)cc1.Cl.Cl
| -4.823909 |
CHEMBL4640891
|
Aqueous solubility of the compound in pH 6.8 JP2 fluid incubated for 20 hrs by liquid chromatography
| 682.615 | 6.2554 | 68.36 | 0.393939 |
CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
| -5.262173 |
CHEMBL1808987
|
Aqueous solubility of the compound at pH 7.4
| 548.648 | 3.0978 | 133.84 | 0.392857 |
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(O)/C5=C\C=N/OCC)c(C)c4CCC(=O)N(CC(=O)[O-])CC(=O)[O-])C(CCC(=O)N(CC(=O)[O-])CC(=O)[O-])=C3C.[Na+].[Na+].[Na+].[Na+]
| -0.980386 |
CHEMBL2403824
|
Solubility of the compound in water
| 955.841 | -12.79566 | 300.32 | 0.340909 |
CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1F
| -3.115483 |
CHEMBL1210268
|
Solubility of the compound in 50 mM phosphate buffer at pH 6.5 by lyophilisation solubility assay
| 430.524 | 3.4542 | 75.72 | 0.478261 |
N#Cc1ncc(-n2c(=O)n(Cc3ccccc3)c3cccnc32)cc1C(F)(F)F
| -5.769551 |
CHEMBL2011375
|
Aqueous solubility of the compound
| 395.344 | 3.52098 | 76.5 | 0.1 |
O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCS(=O)(=O)CC3)cc1)CC2
| -5.39794 |
CHEMBL3093293
|
Aqueous solubility of the compound
| 641.775 | 4.3923 | 128.78 | 0.272727 |
COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3c(=O)n(Cc5cccc(Cl)c5)nc43)CC2)c(F)c1
| -4.920819 |
CHEMBL1762635
|
Solubility of the compound at pH 7.4
| 596.067 | 2.5111 | 120.97 | 0.357143 |
COc1ccc2[nH]cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
| -4.43043 |
CHEMBL1091882
|
Aqueous solubility at pH 7.4
| 323.304 | 3.2039 | 91.78 | 0.055556 |
CCOC(=O)c1c(C)nc(OCc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)nc1-c1ccccc1
| -4.66314 |
CHEMBL4177436
|
Solubility in n-octanol at pH 7.4 after 24 hrs by HPLC analysis
| 544.015 | 5.11292 | 116.94 | 0.214286 |
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccccc4c3C2)CC1
| -3.040959 |
CHEMBL2164682
|
Aqueous solubility of the compound at pH 7.4
| 390.487 | 3.03138 | 88.99 | 0.521739 |
CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2Cl)cc1C#N
| -5.508638 |
CHEMBL3127131
|
Solubility of the compound in phosphate buffer at pH 7.4
| 318.764 | 2.57898 | 104.79 | 0.266667 |
CCOc1ccc(-c2nc(NC(=O)C(N)COCc3ccccc3)sc2-c2cc(OC)c(OC)c(OC)c2)cc1.Cl
| -3.586533 |
CHEMBL3426943
|
Aqueous solubility of the compound
| 600.137 | 5.806 | 114.16 | 0.266667 |
CN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c13)C2=O
| -3.759451 |
CHEMBL4858670
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 500.534 | 3.2262 | 103.45 | 0.259259 |
CCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)OCC
| -5.425969 |
CHEMBL3764450
|
Solubility of the compound in water by microplate reader analysis
| 421.459 | 5.1573 | 55.4 | 0.391304 |
Cn1nc(C(=O)NCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
| -6 |
CHEMBL562030
|
Solubility at pH 7
| 410.481 | 3.6493 | 84.73 | 0.166667 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -4.537602 |
CHEMBL4859695
|
Solubility of the compound in bis-tris propane at pH 7 by UPLC analysis
| 4,739.346 | -19.17443 | 1,938.53 | 0.6 |
O=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl
| -4.815309 |
CHEMBL2070855
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4
| 305.164 | 4.2039 | 34.89 | 0.066667 |
COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2ccc(N)cc2n3C)c(OC)n1
| -4.416736 |
CHEMBL3920027
|
Aqueous solubility of the compound at pH 7.4 measured after 4 hrs by HPLC/UV analysis
| 412.471 | 3.1267 | 108.47 | 0.15 |
CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
| -5.045757 |
CHEMBL5197101
|
Aqueous solubility of the compound at pH 7.4
| 405.502 | 2.1673 | 81.33 | 0.347826 |
C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc2c(c1)CNC2=O
| -6.624757 |
CHEMBL4648152
|
Solubility of the compound in water
| 421.461 | 1.9172 | 133.8 | 0.380952 |
NC(=O)N1C(=O)/C(=C(/OC(=O)/C=C/C(=O)O)c2cccs2)c2cc(F)c(Cl)cc21
| -5.242347 |
CHEMBL53685
|
Aqueous solubility
| 436.804 | 3.0182 | 127 | 0 |
CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
| -5.60206 |
CHEMBL3764773
|
Solubility of the compound in water by microplate reader analysis
| 407.432 | 4.7672 | 55.4 | 0.363636 |
CCCNCc1cc(-c2ccccc2F)n2c1cnc1ccccc12
| -3.657638 |
CHEMBL4127708
|
Solubility of the compound in water at 500 ug/mL by HPLC method
| 333.41 | 4.7932 | 29.33 | 0.190476 |
NC(=O)CC[C@H](N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
| -1.877868 |
CHEMBL295572
|
Aqueous solubility
| 460.466 | -0.1436 | 173.64 | 0.47619 |
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
| -3.489455 |
CHEMBL3403637
|
Solubility of the compound in phosphate buffer at pH 7.4 by chemi-luminescent nitrogen detection method
| 712.933 | 2.5477 | 186.04 | 0.684211 |
CC(C)(C)OC(=O)N1CCN(CCn2ncc3c2nc(N)n2c(=O)n(Cc4cccc(Cl)c4)nc32)CC1
| -4.60206 |
CHEMBL1762631
|
Solubility of the compound at pH 7.4
| 528.017 | 2.0773 | 128.81 | 0.458333 |
Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(N)n1
| -5.09691 |
CHEMBL2017975
|
Solubility of the compound at pH 7
| 358.406 | -0.2288 | 128.54 | 0.5 |
CCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)/C=C/C(=O)O)c3cc(C(=O)NC4CC4)ccc3C)c2c1C
| -2.700159 |
CHEMBL2387018
|
Aqueous solubility of the compound at pH 6.5
| 578.582 | 2.79434 | 181.53 | 0.321429 |
CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
| -5.058533 |
CHEMBL1651842
|
Aqueous solubility of the compound
| 400.499 | 2.7064 | 86.74 | 0.25 |
COc1ccc(N(CCCN2CCN(C)CC2)S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)n1.Cl
| -1.445156 |
CHEMBL4786877
|
Aqueous solubility of compound in water at pH 7.4 incubated at 20 degC by HPLC-UV analysis
| 574.147 | 3.9983 | 80.14 | 0.392857 |
O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(N2CCCCC2)cc1
| -5.568636 |
CHEMBL5172550
|
Solubility of the compound at pH 4.5 in acetate buffer measured after 24 hrs by LC-UV analysis
| 353.382 | 2.4428 | 85.68 | 0.333333 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CCc2ccccc2)[C@@H](O)[C@@H]1O
| -2.425324 |
CHEMBL3246458
|
Aqueous solubility of the compound at 0.1 M phosphate buffer after 16 hrs by UV spectrometry
| 399.407 | 0.2037 | 145.61 | 0.368421 |
C[C@@H]1CN(CCOC(C)(C)C)c2ccccc2[C@H](C)N1C(=O)Nc1cccnc1
| -3.689797 |
CHEMBL3977684
|
Solubility of the compound at pH 7
| 396.535 | 4.7003 | 57.7 | 0.478261 |
CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3cccnc3)cc21
| -4.517277 |
CHEMBL433015
|
Aqueous solubility (pH 7)
| 493.592 | 5.4542 | 73.02 | 0.142857 |
CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1
| -5.744727 |
CHEMBL551965
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 429.388 | 4.6894 | 49.85 | 0.619048 |
CCOP(=O)(Cn1ncc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
| -5.076713 |
CHEMBL5083525
|
Aqueous solubility of the compound at pH 6.5 using amorphous form of sample
| 596.599 | 4.3635 | 157.17 | 0.4 |
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O
| -4.818541 |
CHEMBL3740428
|
Aqueous solubility of the compound in water after 1 hr by UV-vis spectrophotometer analysis
| 300.266 | 2.5854 | 100.13 | 0.0625 |
COc1ccc(Nc2nc(-c3ccccn3)cs2)nc1
| -4.39794 |
CHEMBL3623307
|
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
| 284.344 | 3.3523 | 59.93 | 0.071429 |
Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
| -4.630302 |
CHEMBL2171929
|
Solubility of the compound in phosphate buffered saline at pH 7.4
| 469.564 | 5.40522 | 54.38 | 0.321429 |
Cc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O
| -7 |
CHEMBL4579067
|
Aqueous solubility of the compound in pH 7.4 phosphate buffered saline
| 399.372 | 4.64692 | 59.91 | 0.142857 |
CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
| -7.09691 |
CHEMBL4645691
|
Aqueous solubility of the compound in pH 4.5 phosphate buffered saline
| 498.587 | 4.9911 | 114.05 | 0.285714 |
Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O
| -6.85074 |
CHEMBL2165296
|
Aqueous solubility of the compound at pH 7.4 after 4 hrs
| 425.492 | 4.8483 | 137.95 | 0.16 |
CC(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
| -7.539286 |
CHEMBL301299
|
Aqueous solubility
| 380.784 | 3.3973 | 89.7 | 0.0625 |
O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S
| -8.451885 |
CHEMBL5202768
|
Aqueous solubility of compound
| 413.274 | 2.4473 | 86.71 | 0.142857 |
CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1
| -4.853872 |
CHEMBL549889
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 477.454 | 4.0843 | 74.76 | 0.619048 |
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