lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(Cl)c4Cl)ccc3N(C)[C@@H]12
InChIKey: WCGYJWKAKOZHKI-QUCCMNQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 516.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.31, ALogP 4.97, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: CMVAQMSIKMGJQD-CTNGQTDRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 385.9, ALogP 4.63, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1Cl
InChIKey: RSYVZQDQKAZUMX-CTNGQTDRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 385.89, ALogP 4.63, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cc(Cl)cc(Cl)c4)ccc3N(C)[C@@H]12
InChIKey: LTPPIVSXBQZJGD-QUCCMNQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 935.3 nM (pChEMBL 6.03000020980835)
Descriptors: MW 406.31, ALogP 4.97, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CC1(O)C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: CMHFYZGPGKKQOM-MVVMVCHASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 337.49, ALogP 3.05, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): COC1(C)C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: GVLLBSGDOGQODH-MCPYQZEQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.51, ALogP 3.7, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(C(F)(F)F)C3)cc1
InChIKey: SOHYBDTYIFJMLR-VMZNBEPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.46, ALogP 3.59, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): COC1(C(F)(F)F)C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KKHHXBXVLWYZEV-MVVMVCHASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.48, ALogP 4.25, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)CCC(=O)O[C@@H]2c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]32)OCO4)cc1
InChIKey: YEVGCSRMZIRADT-OAHPYZLPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 647.68, ALogP 4.11, HBA 11, HBD 1, PSA 137.08, QED 0.28
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NCc3ccc(NS(=O)(=O)c5cccc6c(N(C)C)cccc56)cc3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: MRGXTHHOSIIBES-DMSSETKZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 851.93, ALogP 6.08, HBA 13, HBD 2, PSA 177.26, QED 0.12
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QFVXUGFOHBLZGX-FNAMUTLDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 938.43, ALogP 7, HBA 14, HBD 2, PSA 188.18, QED 0.07
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCN(C(=O)CCC(=O)O[C@@H]3c4cc5c(cc4[C@H](c4cc(OC)c(OC)c(OC)c4)[C@@H]4C(=O)OC[C@H]43)OCO5)CC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FLDIDZVWXVYAKF-XNSMRCHSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 922.38, ALogP 6.27, HBA 14, HBD 0, PSA 170.6, QED 0.13
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCC(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: FQGIDCZRZSKLJZ-LXFAFOKJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 514.48, ALogP 2.82, HBA 10, HBD 1, PSA 136.05, QED 0.52
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MESZSUFNQDICOD-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: ZMAZHOAGBMLOSO-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.96, ALogP 5.48, HBA 2, HBD 1, PSA 56.41, QED 0.44
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3C(F)(F)F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: CZUGKEKGXKWONC-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 5.84, HBA 2, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIKey: LADSERODBYZUAW-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 5.13, HBA 2, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ABYRMVVDOJFFOY-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528, ALogP 4.24, HBA 3, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LXMWJJLAVBIJKA-LJQANCHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 495.98, ALogP 3.69, HBA 3, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LXMWJJLAVBIJKA-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.98, ALogP 3.69, HBA 3, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): CCCCc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: LTVWGVAZZIYYJG-SMCANUKXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 483.66, ALogP 6.62, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc(-c4ccccc4)cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: FPOQWEVPCLQMKQ-WEZIJMHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 503.65, ALogP 6.95, HBA 4, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): CN(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: CFEGDXUJPGNPND-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.62, ALogP 5.35, HBA 5, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccn4)c3o2)cc(OC)c1OC
InChIKey: DEDZRYZURNCPPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.4, ALogP 4.66, HBA 7, HBD 1, PSA 78.64, QED 0.52
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccc4)c3o2)cc(OC)c1OC
InChIKey: VCWXWVQQCDUJCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.41, ALogP 5.26, HBA 6, HBD 1, PSA 65.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc(Cl)c4)c3o2)cc(OC)c1OC
InChIKey: FZAGFNHIURVENH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 410.86, ALogP 5.92, HBA 6, HBD 1, PSA 65.75, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc3nc(Nc4cc(OC)c(OC)c(OC)c4)oc23)cc1
InChIKey: XYSGFDULUQQBMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.44, ALogP 5.27, HBA 7, HBD 1, PSA 74.98, QED 0.45
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3ccccc32)C1
InChIKey: NNOHEYLTIADEJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.44, ALogP 3.49, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCNC2)c2ccc(F)cc12
InChIKey: YXCBVZRAABWHKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.4, ALogP 3.29, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cc(F)ccc32)C1
InChIKey: VQKUYLJQGPKXQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 376.43, ALogP 3.63, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: UROOOIRPCHRDFE-RSXGOPAZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 829.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.59, ALogP 5.91, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc5ccccc45)ccc3N(C)[C@@H]12
InChIKey: NEHIIESVYLJUJD-VWNXMTODSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.48, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NC4CCCCC4)ccc3N(C)[C@@H]12
InChIKey: BWVWQXWHXUEKMM-QUCCMNQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 1397.5 nM (pChEMBL 5.860000133514404)
Descriptors: MW 343.47, ALogP 3.48, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=S1(=O)N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c2cccc3c2N1CCC3
InChIKey: BJIPVHLRWSDKOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 452.56, ALogP 3.91, HBA 3, HBD 1, PSA 59.65, QED 0.65
Compound (SMILES): Fc1ccc(OC[C@@H]2CNCCO2)c2c1CCC2
InChIKey: HTODIQZHVCHVGM-JTQLQIEISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 251.3, ALogP 1.68, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CCOC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: OOTODNOGRPZZSE-SJPCQFCGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.51, ALogP 3.7, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2C/C(=N\OCc2ccccc2)C3)cc1
InChIKey: NNQZXUXKOLWKBN-LINBVKNMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 426.58, ALogP 4.87, HBA 4, HBD 0, PSA 58.97, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)s1
InChIKey: OFOJQWGBHSVXQC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.4, ALogP 2.58, HBA 5, HBD 1, PSA 62.46, QED 0.9
Compound (SMILES): NC(=O)c1cnc(N2CCC(Sc3ccccc3C(F)(F)F)CC2)s1
InChIKey: VXTIWKKEIPKNMR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.45, ALogP 4.02, HBA 5, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): NC(=O)c1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIKey: ODASQDXOQDGVNN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.38, ALogP 3.31, HBA 5, HBD 1, PSA 68.45, QED 0.9
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)cc1
InChIKey: ZALZZXXESRJJEH-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MIJPHKXHAZCAQK-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.51, ALogP 5.72, HBA 3, HBD 1, PSA 65.64, QED 0.38
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: KFUNLUIORXHBPH-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): CCCCOc1c(O[11CH3])ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12
InChIKey: KIVHVAVIXCVGPY-JVVVGQRLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human cannabinoid CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 3.78, HBA 4, HBD 2, PSA 80.42, QED 0.73
Compound (SMILES): COc1cc(C(O)c2cccs2)cc(OC)c1-c1cc(Cl)cc(Cl)c1
InChIKey: ABSMJNBBBBHGTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: CB2 Receptor Binding Protocol: 15.3 ug of membranes (20 ul of 1:20 dilution in incubation buffer) was incubated with 5 ul of drug solution (10E-4M to 10E-12M) and 5ul of 5.4 nM [3H]CP55,940 in a total volume of 200 ul for 90 mins at 30 C. Non-specific binding was determined using 10 uM WIN55,212-2 (Ki=4.4 nM). The membranes were filtered and the filters washed 7x with 0.2 ml ice-cold incubation buffer and allowed to air dry under vacuum.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 395.31, ALogP 5.82, HBA 4, HBD 1, PSA 38.69, QED 0.59
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc4ccccc4c3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: DWGMZORKTCDAPU-SMCANUKXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 477.61, ALogP 6.43, HBA 4, HBD 1, PSA 44.81, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: VGJKNQQRYXVOMG-XCZPVHLTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 457.57, ALogP 5.29, HBA 5, HBD 1, PSA 54.04, QED 0.55
Compound (SMILES): CCCCCCOc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: GOORNMPSDKZVPT-WEZIJMHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.71, ALogP 7.24, HBA 5, HBD 1, PSA 54.04, QED 0.27
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc5ncccc5c4)c3o2)cc(OC)c1OC
InChIKey: VVOLBRCSXARCDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.46, ALogP 5.81, HBA 7, HBD 1, PSA 78.64, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc(NS(C)(=O)=O)c4)c3o2)cc(OC)c1OC
InChIKey: XZUACEBPSMDTSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 469.52, ALogP 4.64, HBA 8, HBD 2, PSA 111.92, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3o2)cc(OC)c1OC
InChIKey: JRRYENJTDMKDRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 469.52, ALogP 4.64, HBA 8, HBD 2, PSA 111.92, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc(OC)c1OC
InChIKey: RGJMICFWNAVTAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 489.53, ALogP 4.74, HBA 8, HBD 1, PSA 95.29, QED 0.4
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N(CC)Cc2ccccc2)c2cc(Cl)ccc23)cc1
InChIKey: WKGLEVCJUMKDIQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 506.03, ALogP 5.35, HBA 7, HBD 0, PSA 80.46, QED 0.3
Compound (SMILES): CC1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: HTRAGHMSOBDJOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.94, ALogP 4, HBA 7, HBD 0, PSA 80.46, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1cn(C2CCNC2)c2ccccc12
InChIKey: IYJZDLOAWKCXJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.87, ALogP 3.66, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc(Cl)c3)c3ccccc32)C1
InChIKey: INCWGVPGPVQEOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.89, ALogP 4, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): COc1ccc2c(S(=O)(=O)c3cccc(Cl)c3)cn(C3CCNC3)c2c1
InChIKey: YJDWCWUZTZSLNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.89, ALogP 3.67, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): CC(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: JXYSKVHDCDWOKI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.39, ALogP 4.31, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HMLUJXHOCKZVCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.99, ALogP 4.59, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1C
InChIKey: UOMWETDZWZPAFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.01, ALogP 4.6, HBA 4, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C
InChIKey: IGUHNGAQSVMCOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.04, ALogP 5.08, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C
InChIKey: JYVCNVVSFMTWGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 479.07, ALogP 5.47, HBA 4, HBD 1, PSA 40.51, QED 0.41
Compound (SMILES): CO/N=C1/C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: YUQZZPSOWIVTTM-KYPGJACISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 350.48, ALogP 3.3, HBA 4, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2C/C(=N\O)C3)cc1
InChIKey: SEMWXURVIGHDAB-BDEOENBDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 336.46, ALogP 3.13, HBA 4, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc(NC2CCCCC2)ncn1
InChIKey: VEDUQSQBRDPRGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 3.18, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): NC(=O)c1cnc(N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)s1
InChIKey: NDZZWAAUFMRWHJ-VIFPVBQESA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 357.36, ALogP 2.92, HBA 5, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): NC(=O)c1csc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)n1
InChIKey: FOCNQDSZOCWDPV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 6523 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.38, ALogP 3.31, HBA 5, HBD 1, PSA 68.45, QED 0.9
Compound (SMILES): NC(=O)c1nnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIKey: XLNLAGRVXCJPBA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.37, ALogP 2.7, HBA 6, HBD 1, PSA 81.34, QED 0.89
Compound (SMILES): NC(=O)c1nnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)o1
InChIKey: ZERZCVLKYUFIRW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.3, ALogP 2.24, HBA 6, HBD 1, PSA 94.48, QED 0.9
Compound (SMILES): CCCCOc1c(OCC[18F])ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12
InChIKey: PWLGKMYYLCKNGO-VNRZBHCFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human cannabinoid CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.48, ALogP 4.12, HBA 4, HBD 2, PSA 80.42, QED 0.62
Compound (SMILES): COc1cc(C(=O)c2cccs2)cc(O)c1-c1cc(Cl)cc(Cl)c1
InChIKey: MOBIXVNYQACBLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: CB2 Receptor Binding Protocol: 15.3 ug of membranes (20 ul of 1:20 dilution in incubation buffer) was incubated with 5 ul of drug solution (10E-4M to 10E-12M) and 5ul of 5.4 nM [3H]CP55,940 in a total volume of 200 ul for 90 mins at 30 C. Non-specific binding was determined using 10 uM WIN55,212-2 (Ki=4.4 nM). The membranes were filtered and the filters washed 7x with 0.2 ml ice-cold incubation buffer and allowed to air dry under vacuum.
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 379.26, ALogP 5.67, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: LUDGLDHLVCUWSA-WEZIJMHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.65, ALogP 7.07, HBA 5, HBD 1, PSA 54.04, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1OC
InChIKey: CPWQDMQOBNLJKC-YTMVLYRLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.6, ALogP 5.3, HBA 6, HBD 1, PSA 63.27, QED 0.49
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc4c(c3)OCO4)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: MRJHBGPWEXJNDQ-XCZPVHLTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.56, ALogP 5.01, HBA 6, HBD 1, PSA 63.27, QED 0.56
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc(Cl)cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: SJXCYURBNYCYSS-BDYUSTAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.99, ALogP 5.93, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3o2)cc(OC)c1OC
InChIKey: MTBQULNINNEDEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.52, ALogP 4.88, HBA 8, HBD 1, PSA 95.29, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(CN5CCOCC5)cc4)c3o2)cc(OC)c1OC
InChIKey: OTGRWCKXTPMAJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 475.55, ALogP 5.1, HBA 8, HBD 1, PSA 78.22, QED 0.38
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc1
InChIKey: YHHXQBNEOPDJIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 470.53, ALogP 4.41, HBA 6, HBD 1, PSA 87.91, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)ccc1C(=O)N(C)C
InChIKey: CNRQOXNRQIWKIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.56, ALogP 4.72, HBA 6, HBD 1, PSA 87.91, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C)CC2)c2cc(Cl)ccc23)cc1
InChIKey: GEIGJRHAFKZXJO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470, ALogP 4.56, HBA 7, HBD 0, PSA 80.46, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC(C)C2)c2cc(Cl)ccc23)cc1
InChIKey: LIJZWTVWRGURPD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470, ALogP 4.56, HBA 7, HBD 0, PSA 80.46, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2cc(Cl)ccc23)cc1
InChIKey: USVKRQOVITXFAQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499, ALogP 3.03, HBA 8, HBD 1, PSA 123.55, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(CC)cc4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: DTLFTOVNXQIWQE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 528.03, ALogP 4.11, HBA 9, HBD 0, PSA 106.76, QED 0.34
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cn(C2CCNC2)c2ccccc12
InChIKey: QVDOCCNOCBQREJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 376.48, ALogP 4.16, HBA 4, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc4ccccc34)c3ccccc32)C1
InChIKey: FXHPFKQLFZFAMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.51, ALogP 4.5, HBA 4, HBD 0, PSA 42.31, QED 0.52
Compound (SMILES): O=S(=O)(c1cn(C2CCNC2)c2ccccc12)c1cccc2cccnc12
InChIKey: DYBDWJMYDAUKFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.47, ALogP 3.56, HBA 5, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc4cccnc34)c3ccccc32)C1
InChIKey: AJEWXUIXKDZAJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.5, ALogP 3.9, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIKey: GUMCVDVWBMLUSQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in human 293E cell microsomes using PGH2 as substrate assessed as PGE2 production after 2.5 mins by LC/MS analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 427.54, ALogP 7.08, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1CC(C)C
InChIKey: AZSKJKSQZWHDOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 1602 nM (pChEMBL 5.789999961853027)
Descriptors: MW 493.1, ALogP 5.72, HBA 4, HBD 1, PSA 40.51, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1N1CCCCC1
InChIKey: LFTMQJKIJXUZLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 520.12, ALogP 5.18, HBA 5, HBD 1, PSA 43.75, QED 0.42
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIKey: SFAXUTJKZSKGCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 531.08, ALogP 6.19, HBA 4, HBD 1, PSA 40.51, QED 0.28
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc(NC2CCCC2)ncn1
InChIKey: UNXZSIPDGFTOFF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 298.35, ALogP 2.79, HBA 5, HBD 3, PSA 87.14, QED 0.76
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)Nc2ccc(O)cc2)ncn1
InChIKey: CQKLVBPHLDZQRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 320.35, ALogP 3.49, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): CN(c1cc(C(=O)Nc2ccc(O)cc2)ncn1)C1CCCCC1
InChIKey: UDFOJJYFSUBZEJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.4, ALogP 3.2, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): NC(=O)c1n[nH]c(N2CCC(Oc3ccccc3C(F)(F)F)CC2)n1
InChIKey: QRPLDPMGPWGQNY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 2823 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.32, ALogP 1.97, HBA 5, HBD 2, PSA 97.13, QED 0.87
Compound (SMILES): NC(=O)c1cc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)no1
InChIKey: OJOZNLJWPOYUSO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.32, ALogP 2.84, HBA 5, HBD 1, PSA 81.59, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIKey: UTVXGMXIEZCHNS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.44, ALogP 2.86, HBA 6, HBD 1, PSA 85.52, QED 0.84
Compound (SMILES): O=C1CCCN1c1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIKey: ZICOCMKZEGRURQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 411.45, ALogP 4.34, HBA 5, HBD 0, PSA 45.67, QED 0.75