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
|
|---|---|---|---|---|---|---|---|
COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
| -4.01095 |
CHEMBL2401876
|
Solubility of the compound in phosphate buffer at pH 7.5 after 20 hrs by UV spectrophotometry
| 664.546 | 2.431 | 105 | 0.272727 |
C#CCN(Cc1cc2c(=O)n(C)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCCCn2cncn2)cc1
| -5.221849 |
CHEMBL124240
|
Solubility at pH 7.4 was determined
| 587.128 | 3.6242 | 101.18 | 0.387097 |
CCCn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(CCC)c1=O
| -5.49485 |
CHEMBL27155
|
Solubility in 0.1 M sodium phosphate, and at pH 7.2
| 328.372 | 2.0789 | 92.91 | 0.352941 |
COc1ccc(NC(=S)Nc2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)cc1
| -4.720967 |
CHEMBL3741575
|
Aqueous solubility of compound at pH7 for 4 hrs by HPLC analysis
| 455.496 | 3.8389 | 112.71 | 0.238095 |
CN(c1ccn(C)n1)c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
| -4.920819 |
CHEMBL4874724
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 421.436 | 2.5056 | 100.96 | 0.238095 |
O=C(Nc1cnn2cccnc12)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
| -4.221849 |
CHEMBL4533700
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by UPLC/MS/MS analysis
| 414.469 | 3.7472 | 105.04 | 0.26087 |
Cl.O=C(OCCCCCCN1CCOCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
| -1.58125 |
CHEMBL4067314
|
Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer
| 489.952 | 3.3444 | 113.37 | 0.4 |
COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1
| -3.809822 |
CHEMBL569185
|
Aqueous solubility at pH 7.4 by direct UV method
| 419.503 | 2.1894 | 88.18 | 0.35 |
CN(C)CCCO/N=C(\c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12
| -1.826828 |
CHEMBL316911
|
Aqueous solubility was measured at a pH 4
| 610.759 | 6.688 | 67.89 | 0.264706 |
CCCCCCOc1cc(C)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(C)c1
| -6.69897 |
CHEMBL557091
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 438.634 | 3.80264 | 66.92 | 0.695652 |
COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
| -5.09691 |
CHEMBL4438967
|
Equilibrium aqueous solubility of the compound at pH 7
| 546.981 | 4.31544 | 89.19 | 0.384615 |
O=C1CCCN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
| -3.19382 |
CHEMBL4851039
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 368.372 | 1.9372 | 84.65 | 0.333333 |
COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
| -1.910095 |
CHEMBL346828
|
Solubility (phosphate buffered saline)
| 366.33 | -0.412 | 134.89 | 0.533333 |
CCc1nc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
| -5.182451 |
CHEMBL1092638
|
Solubility at pH 7.4
| 456.638 | 5.21492 | 52.46 | 0.428571 |
Cn1nccc1-c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
| -4.107905 |
CHEMBL4228811
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 389.503 | 3.8732 | 62.19 | 0.304348 |
Cc1cn(-c2cccc(OCCOS(N)(=O)=O)c2)cn1.Cl
| -1.833286 |
CHEMBL555771
|
Solubility in water at pH 5.0
| 333.797 | 1.20142 | 96.44 | 0.25 |
O=C(NCCCCCCCCNC(=O)NCCC12CC3CC(CC(C3)C1)C2)NCCC12CC3CC(CC(C3)C1)C2
| -4.124939 |
CHEMBL4641883
|
Solubility of compound in pH 7.4 sodium phosphate buffer
| 554.864 | 7.1384 | 82.26 | 0.941176 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCCCCN
| -1.391574 |
CHEMBL3104170
|
Aqueous solubility of the compound in 10% PEG400 aqueous solution after 24 hrs by HPLC analysis
| 442.713 | 7.0567 | 55.12 | 0.518519 |
COc1cc(OC)cc(C(=O)Nc2nc(-c3cccnc3)c(N3CCN(C)CC3)s2)c1
| -5.657577 |
CHEMBL4441221
|
Aqueous solubility in pH 6.8 JP2 buffer incubated for 24 hrs by HPLC analysis
| 439.541 | 3.2264 | 79.82 | 0.318182 |
COCCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
| -3.886057 |
CHEMBL2443035
|
Solubility of the compound in neutral buffer at pH 7
| 415.358 | 2.8295 | 157.19 | 0.157895 |
Cc1ccc(C(=O)NC[C@H](C)CO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
| -3.706205 |
CHEMBL1795683
|
Aqueous solubility of the compound in amorphous form at pH 6.5
| 477.895 | 3.40972 | 93.45 | 0.26087 |
N[C@@H]1C[C@H](C(=O)O)C[C@H]1c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
| -5.122315 |
CHEMBL5087161
|
Aqueous solubility of the compound at pH 7.4
| 519.519 | 6.7963 | 100.62 | 0.2 |
CCNC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C
| -5.623198 |
CHEMBL3809486
|
Aqueous solubility in pH 7.4 phosphate buffer at 10 mg/ml after 4 hrs by by UV-HPLC method
| 453.546 | 5.4991 | 123.96 | 0.222222 |
COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3nccc(C)n3)CC2)c1
| -3.452342 |
CHEMBL1092679
|
Solubility in phosphate buffer at pH 7.4 by HPLC analysis
| 566.724 | 5.01862 | 110.72 | 0.433333 |
CC(C)(C)c1ccc(NC(=O)N2CCc3cc(S(=O)(=O)Nc4ccc(F)cc4F)cc(N4CCCC4=O)c32)cc1
| -5.073601 |
CHEMBL3581735
|
Aqueous solubility of the compound at pH 6.8
| 568.646 | 5.7845 | 98.82 | 0.310345 |
COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
| -5.794485 |
CHEMBL2048204
|
Solubility of the compound in Tris buffer at pH 9
| 491.544 | 4.7638 | 84.66 | 0.192308 |
CCc1cc(OCc2ncc([N+](=O)[O-])n2C)ccn1
| -5.508638 |
CHEMBL1668880
|
Aqueous solubility of the compound at pH 7.5 at 25 degC
| 262.269 | 1.8647 | 83.08 | 0.333333 |
Fc1ccc2c(c1CNc1ncc(Oc3ccccc3)c3nncn13)CCO2
| -5.09691 |
CHEMBL4859999
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 377.379 | 3.6027 | 73.57 | 0.15 |
Cc1cc(C#CC=C2CCN(S(C)(=O)=O)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
| -4.285763 |
CHEMBL4865294
|
Water solubility of compound at pH 7.4
| 513.623 | 4.83432 | 108.21 | 0.25 |
Brc1cccc(Nc2ncnc3cnc(NCc4cccnc4)cc23)c1
| -7.920819 |
CHEMBL165508
|
Aqueous solubility (20 degree C)
| 407.275 | 4.538 | 75.62 | 0.052632 |
O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(C(F)(F)F)cc1
| -5.901284 |
CHEMBL1629724
|
Solubility of the compound in pH 4.0 buffer solution
| 398.34 | 4.4183 | 76.13 | 0.047619 |
C1=CN2CC(c3cc4ccccc4s3)N=C2S1.Cl
| -2.886057 |
CHEMBL3092295
|
Solubility of the compound in water by UV spectrometric analysis
| 294.832 | 4.2538 | 15.6 | 0.153846 |
COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1.Cl
| -3.975652 |
CHEMBL557502
|
Aqueous solubility by chemiluminescent nitrogen detection
| 529.468 | 5.0441 | 74.77 | 0.296296 |
NC(=O)CC[C@H](N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
| -3.964228 |
CHEMBL295572
|
Aqueous solubility
| 460.466 | -0.1436 | 173.64 | 0.47619 |
Cc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1
| -3.681937 |
CHEMBL3088172
|
Aqueous solubility of the compound
| 434.497 | 3.82542 | 88.75 | 0.222222 |
CCC(Cc1ccc(C(=O)NCc2ccccc2OC(F)(F)F)cc1)C(=O)O
| -3.425969 |
CHEMBL3764209
|
Solubility of the compound in water by microplate reader analysis
| 395.377 | 4.1685 | 75.63 | 0.3 |
Nc1ncc(-c2ccc(C3(c4noc(-c5cn[nH]c5)n4)CCC3)cc2)cn1
| -5.95351 |
CHEMBL3417428
|
Aqueous equilibrium solubility of the compound in crystalline form in citric acid/disodium phosphate buffer at pH 6.8 after 24 hrs of rotation by HPLC analysis
| 359.393 | 2.9689 | 119.4 | 0.210526 |
COc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
| -5 |
CHEMBL565911
|
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
| 283.356 | 3.9573 | 47.04 | 0.066667 |
O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccccc1
| -4.76311 |
CHEMBL4208330
|
Solubility of the compound at pH 7.4
| 341.37 | 4.6559 | 68.02 | 0 |
CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21
| -5.653722 |
CHEMBL590084
|
Solubility at pH 7.4
| 450.528 | 3.4503 | 110.09 | 0.285714 |
S=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
| -4.522879 |
CHEMBL4127816
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 344.568 | 4.3881 | 24.06 | 0.952381 |
CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)N5CCC(O)C5)cc4)n3n2)c1
| -3.752027 |
CHEMBL3355630
|
Aqueous solubility of the compound at pH 6.5
| 462.531 | 2.6736 | 104.87 | 0.208333 |
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN1CCCC1
| -3.013228 |
CHEMBL521422
|
Equilibrium solubility at pH 7.4 in phosphate buffer
| 458.921 | 4.353 | 89.71 | 0.304348 |
O=C(NCc1cccnc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
| -4.142668 |
CHEMBL2391571
|
Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis
| 374.466 | 2.5779 | 91.4 | 0.333333 |
C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2c[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
| -6.0044 |
CHEMBL212349
|
Solubility in acetate buffer at pH 5
| 545.499 | 6.8164 | 61.38 | 0.423077 |
CCCCCCOc1ccc(C(=O)C(CN(C)C)c2ccccc2)cc1
| -4.958607 |
CHEMBL550766
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 353.506 | 5.1738 | 29.54 | 0.434783 |
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
| -4.978811 |
CHEMBL482967
|
Aqueous solubility by turbidimetric analysis
| 368.466 | 3.07092 | 89.19 | 0.277778 |
O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cncs2)c1
| -3.957691 |
CHEMBL4084949
|
Solubility of the compound in pH 6.8 aqueous buffer by UV absorbance method
| 444.516 | 4.4842 | 76.46 | 0.125 |
CC(C)Cc1ccc(C(C)C(=O)O)cc1
| -0.983648 |
CHEMBL521
|
Solubility of the compound in EAC-EG solvent at 37 degC measured after 24 hrs by HPLC analysis
| 206.285 | 3.0732 | 37.3 | 0.461538 |
O=CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
| -5.359355 |
CHEMBL1091130
|
Solubility at pH 7.4
| 457.494 | 3.1728 | 114.27 | 0.208333 |
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNc3cccnc3)c(F)c2)C(=O)O1
| -1.994048 |
CHEMBL3126270
|
Aqueous solubility of the compound by HPLC analysis
| 418.425 | 1.5338 | 113.02 | 0.35 |
Cc1cc(N2CCN(C(=O)CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
| -5.452603 |
CHEMBL1096717
|
Solubility in phosphate buffer at pH 6.5
| 567.065 | 4.42382 | 117.35 | 0.344828 |
COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
| -4.175995 |
CHEMBL3126839
|
Solubility of the compound in amorphous form in phosphate buffer at pH 6.5
| 659.853 | 4.6931 | 104.19 | 0.555556 |
O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC[S+]([O-])CC3)cc1)CC2
| -4.585027 |
CHEMBL3093292
|
Aqueous solubility of the compound
| 625.776 | 4.7262 | 117.7 | 0.272727 |
CCCN(CCC)c1c(C)nc(-c2c(OC)cccc2OC)n(CC)c1=O
| -4.260533 |
CHEMBL83789
|
Solubility (pH 7.4)
| 373.497 | 3.88222 | 56.59 | 0.52381 |
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccccc3)cc2)n1
| -3.356547 |
CHEMBL213780
|
Solubility at pH 7.4
| 569.662 | 4.2396 | 149.44 | 0.28125 |
CCN1CCN(CCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC1.Cl.Cl
| -1.706596 |
CHEMBL4074433
|
Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer
| 511.402 | 2.9012 | 107.38 | 0.375 |
CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
| -2.07461 |
CHEMBL3357439
|
Aqueous solubility in hydrochloride salt
| 474.974 | 3.6965 | 139.1 | 0.190476 |
O=c1cc(-c2ccc(C(F)(F)F)cc2O)n2nc(C(F)(F)F)c(-c3ccc(Cl)c(Cl)c3)c2[nH]1
| -4.886057 |
CHEMBL5075447
|
Solubility in water
| 508.205 | 6.4066 | 70.39 | 0.1 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2
| -5.835303 |
CHEMBL1836417
|
Aqueous solubility of the compound in water at pH 7 by HPLC analysis
| 465.384 | 4.2135 | 97.88 | 0.285714 |
O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F
| -4.30103 |
CHEMBL4285743
|
Aqueous solubility of the compound in phosphate-buffered saline at pH 7.2 after 1 to 24 hrs
| 573.492 | 6.4684 | 92.7 | 0.041667 |
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
| -2.893618 |
CHEMBL1935291
|
Aqueous solubility of the compound at pH 7.4
| 430.507 | 4.097 | 109.5 | 0.2 |
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
| -5.853872 |
CHEMBL1809044
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4
| 477.956 | 3.8654 | 87.89 | 0.25 |
Cc1cc(C)c2cc(C(=O)NC(C)C)[nH]c2c1
| -4.69897 |
CHEMBL3086302
|
Aqueous solubility of the compound at pH 6.8 after 24 hrs by high-throughput equilibrium solubility assay
| 230.311 | 2.92294 | 44.89 | 0.357143 |
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](COC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C[C@H](C)COC(=O)N2CCO[C@@H](COC)C2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
| -4.289524 |
CHEMBL4745223
|
Aqueous solubility of the compound in JP2 fluid at pH 6.8 by disintegration test
| 1,421.828 | 1.4244 | 373.84 | 0.8 |
Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
| -4.187087 |
CHEMBL2325410
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 2 hrs by turbidimetric analysis
| 391.536 | 4.74044 | 63.32 | 0.208333 |
CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)ncc2c1
| -4.706841 |
CHEMBL5078647
|
Solubility of the compound in stimulated lung fluid at pH 6.5 using crystalline form of sample measured after 4 hrs by HPLC-UV analysis
| 356.401 | 3.0788 | 104.29 | 0.263158 |
Cc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C(F)(F)F)C2
| -5.522879 |
CHEMBL5203012
|
Solubility of compound at pH 7.4
| 650.705 | 4.35772 | 133.83 | 0.428571 |
CC1CCN(c2nsnc2N2CCN(C[C@H]3COc4ccccc4O3)CC2)C1=O
| -3.403403 |
CHEMBL5269319
|
Solubility of the compound in pH 7.4 buffer
| 415.519 | 1.8729 | 71.03 | 0.55 |
O=c1oc2cc(OCc3ccc(Cl)cc3)ccc2s1
| -7.142668 |
CHEMBL3764447
|
Solubility of compound after 24 hrs by HPLC analysis
| 292.743 | 4.0869 | 39.44 | 0.071429 |
Cc1nc2ccccc2c2ccc(C[C@H](NC(=O)CN)C(=O)O)cc12
| -3 |
CHEMBL1165550
|
Solubility in water
| 337.379 | 1.76702 | 105.31 | 0.210526 |
CCCCCCOc1cc(C)c(C(=O)CCN2CC2C)c(C)c1
| -4.853872 |
CHEMBL553624
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 317.473 | 4.53944 | 29.31 | 0.65 |
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC#N)C(=O)C(C)(c1cc(F)cc(F)c1)O2
| -5.135817 |
CHEMBL429642
|
Aqueous solubility at pH 6.5
| 478.503 | 4.09318 | 131.15 | 0.28 |
CC1(C)CCc2c([nH]c3ccccc3c2=O)C1
| -4.19382 |
CHEMBL1802659
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 227.307 | 3.043 | 32.86 | 0.4 |
CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
| -7.853872 |
CHEMBL3264933
|
Solubility of the compound in aqueous buffer at pH 7.4 after 24 hrs by LC-MS/MS analysis
| 609.796 | 6.4486 | 98.88 | 0.285714 |
Cc1nn(C)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
| -5.045757 |
CHEMBL4870866
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 406.421 | 2.71312 | 97.72 | 0.238095 |
O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
| -4.956332 |
CHEMBL244488
|
Aqueous solubility in phosphate buffer at pH 6.5
| 452.17 | 3.1058 | 70.59 | 0.133333 |
Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(-c3cnn(C)c3)cnc12
| -4.508638 |
CHEMBL4565845
|
Solubility of the compound at pH 7
| 471.537 | 3.41162 | 103.13 | 0.363636 |
CN1CCN(CCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC1.Cl.Cl
| -1.573813 |
CHEMBL4101175
|
Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer
| 497.375 | 2.5111 | 107.38 | 0.347826 |
CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1)C(=O)O
| -4.666082 |
CHEMBL2042351
|
Solubility of the compound at pH 7.4
| 463.534 | 5.685 | 91.32 | 0.16 |
N#Cc1ccc(-c2cc(-c3ccc(C(=O)NN)cc3)cc(-c3ccco3)n2)cc1
| -3.30103 |
CHEMBL4240576
|
Solubility in pH 6 MES buffer by dynamic light scattering assay
| 380.407 | 4.15078 | 104.94 | 0 |
CN(C)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
| -4.773085 |
CHEMBL1084107
|
Solubility at pH 7.4
| 355.825 | 3.4229 | 65.2 | 0.157895 |
Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(CCC(=O)O)cc3)cc21
| -3.365965 |
CHEMBL1778497
|
Aqueous solubility of the compound in phosphate buffer at pH 7.2 after 24 hrs by shake flask method
| 566.702 | 6.4523 | 113.32 | 0.352941 |
Clc1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1
| -4.207991 |
CHEMBL422093
|
Solubility of compound in phosphate buffer at pH 7.4
| 321.251 | 3.988 | 15.27 | 0.294118 |
Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C#N)nc1
| -5.69897 |
CHEMBL482577
|
Solubility at pH 7.4
| 423.476 | 4.56748 | 118.67 | 0.16 |
Nc1ccc2c3c(cccc13)-c1ccccc1-2
| -2.482696 |
CHEMBL103583
|
Solubility in water
| 217.271 | 4.0694 | 26.02 | 0 |
COCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
| -4.959958 |
CHEMBL4090222
|
Aqueous solubility of compound in pH 7 citrate buffer using amorphous form after 16 hrs by LC-MS/MS analysis
| 428.604 | 5.4181 | 71.2 | 0.190476 |
CCOc1ccccc1C(=O)C1=C(O)C(=O)N(CCCOC)C1c1ccc(C(F)(F)F)c(F)c1
| -2.508638 |
CHEMBL1766736
|
Aqueous solubility of the compound in 10 mM phosphate buffer at pH 7.4 after 27 hrs
| 481.442 | 4.858 | 76.07 | 0.333333 |
CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
| -3.729072 |
CHEMBL347484
|
Solubility (buffer pH 4)
| 653.78 | 4.7436 | 151.77 | 0.324324 |
CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
| -4.30103 |
CHEMBL589567
|
Aqueous solubility of the compound
| 595.665 | 4.1873 | 103.86 | 0.296296 |
Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
| -3.824157 |
CHEMBL2012178
|
Solubility in phosphate buffered saline
| 433.581 | 4.59634 | 56.07 | 0.375 |
COC(=O)C1=C(C)NC(c2nccs2)=NC1(C)c1ccc(S(C)(=O)=O)cc1
| -3.045699 |
CHEMBL4450895
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 405.501 | 2.2588 | 97.72 | 0.277778 |
COc1cc(Oc2cc(OC(C)C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
| -3.941764 |
CHEMBL4759931
|
Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis
| 463.49 | 4.8336 | 104.93 | 0.24 |
NCC1CCN(c2nccc3[nH]c(-c4cccc(OC(F)(F)F)c4)nc23)CC1
| -3.69897 |
CHEMBL4744125
|
Aqueous solubility of compound in phosphate buffer saline at pH 6.5 incubated for 20 hrs under shaking condition by shake-flask method based HPLC-DAD analysis
| 391.397 | 3.6986 | 80.06 | 0.368421 |
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](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](CCCCN)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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](Cc1cnc[nH]1)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
| -3.69897 |
CHEMBL4854371
|
Solubility of the compound in bis-tris propane at pH 6.5 by UPLC analysis
| 4,608.248 | -17.47243 | 1,872.3 | 0.62439 |
CCONC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
| -2.902543 |
CHEMBL438796
|
Solubility in water at pH 7.4
| 427.461 | 1.217 | 130.76 | 0.380952 |
COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)c1
| -4.094744 |
CHEMBL4060979
|
Solubility of the compound in EDTA buffer at pH 7.5 by UV analysis
| 420.512 | 3.433 | 96.89 | 0.315789 |
NC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1C1CCCC1
| -4.283997 |
CHEMBL4130166
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 473.576 | 7.4457 | 81 | 0.16129 |
C[C@@H]1COCCN1c1cc(C2([S@+](C)[O-])CC2)nc(-c2ccnc3[nH]ccc23)n1
| -3.703335 |
CHEMBL4284359
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by LC-UV-MS analysis
| 397.504 | 2.6126 | 89.99 | 0.45 |
CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2OC)n(CC2CC2)c1=O
| -4.298359 |
CHEMBL85363
|
Solubility (pH 7.4)
| 399.535 | 4.27232 | 56.59 | 0.565217 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.