lovingscience/chembl-v37-raw-activities huggingface dataset:
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), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
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), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 495.98, ALogP 3.69, HBA 3, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): COc1cc(C(O)c2cccs2)cc(O[11CH3])c1-c1cc(Cl)cc(Cl)c1
InChIKey: ABSMJNBBBBHGTP-BJUDXGSMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to rat brain CB2 receptor
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): CCCCc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: LTVWGVAZZIYYJG-SMCANUKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.62, ALogP 5.35, HBA 5, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc(F)c3)CC2)C1
InChIKey: IZPMYNCKMYYGDX-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.68, ALogP 4.82, HBA 5, HBD 0, PSA 45.25, QED 0.55
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C1
InChIKey: VNECRSRDCNWUSI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 521.68, ALogP 4.82, HBA 5, HBD 0, PSA 45.25, QED 0.55
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1
InChIKey: AFTWAHVWWPISSD-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 539.67, ALogP 4.96, HBA 5, HBD 0, PSA 45.25, QED 0.52
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccn4)c3o2)cc(OC)c1OC
InChIKey: DEDZRYZURNCPPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.44, ALogP 5.27, HBA 7, HBD 1, PSA 74.98, QED 0.45
Compound (SMILES): COc1ccc(N/N=C2\C(=O)NN=C2c2ccccc2)cc1
InChIKey: XJCRPFCAMSRGLP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.31, ALogP 2, HBA 5, HBD 2, PSA 75.08, QED 0.85
Compound (SMILES): COc1ccc(N/N=C2\C(=O)NN=C2c2ccccn2)cc1
InChIKey: CJNGQBGMHRKDJQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): COc1ccc(N/N=C2\C(=O)NN=C2c2cccnc2)cc1
InChIKey: ZLAFPKLSYAFZOQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): COc1ccc(N/N=C2\C(=O)NN=C2c2ccncc2)cc1
InChIKey: OEMMMPIRZGEELA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): COc1ccc(N/N=C2\C(=O)NN=C2c2cccc(OC)c2)cc1
InChIKey: ORUZLVIRDSKEAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.34, ALogP 2.01, HBA 6, HBD 2, PSA 84.31, QED 0.82
Compound (SMILES): COc1ccc(N/N=C2\C(=O)NN=C2c2ccc(OC)cc2)cc1
InChIKey: VASHJWFDTLQDHK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.34, ALogP 2.01, HBA 6, HBD 2, PSA 84.31, QED 0.82
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccc(Cl)cc34)CC2)c1
InChIKey: AYSXFDJDKIYSHO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 533.06, ALogP 4.71, HBA 8, HBD 0, PSA 83.7, QED 0.33
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2cc(Cl)ccc23)cc1
InChIKey: NUBYKBDRHAAZMB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492, ALogP 4.96, HBA 7, HBD 0, PSA 80.46, QED 0.33
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: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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)c2cccc(F)c12
InChIKey: JKIQJNZUUPEZKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.4, ALogP 3.29, HBA 4, HBD 1, PSA 51.1, QED 0.78
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: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
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: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.43, ALogP 3.63, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCNC2)c2cc(F)ccc12
InChIKey: LXGVLIKOOQJCKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.4, ALogP 3.29, HBA 4, HBD 1, PSA 51.1, QED 0.78
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE by Ellman's method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
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), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
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), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.58, ALogP 4.87, HBA 4, HBD 0, PSA 58.97, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: PBXOWQOJFURGKM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 420.44, ALogP 1.77, HBA 6, HBD 1, PSA 96.6, QED 0.81
Compound (SMILES): NC(=O)c1cnc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)s1
InChIKey: OFOJQWGBHSVXQC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.38, ALogP 3.31, HBA 5, HBD 1, PSA 68.45, QED 0.9
Compound (SMILES): N#Cc1ccccc1/C=C/c1c(N2CCN(Cc3ccsc3)CC2)c(=O)c1=O
InChIKey: RITXCCUFSHZLFB-AATRIKPKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 expressed in CHO cells assessed as inhibition of SFLLR-NH2-induced calcium release by FLIPR assay
Measurement: Kd = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.48, ALogP 2.71, HBA 6, HBD 0, PSA 64.41, QED 0.63
Compound (SMILES): N#Cc1ccccc1/C=C/c1c(N2CCN(CC3CCCCC3)CC2)c(=O)c1=O
InChIKey: KSWHJMMTIWWPIR-ZHACJKMWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 expressed in CHO cells assessed as inhibition of SFLLR-NH2-induced calcium release by FLIPR assay
Measurement: Kd = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 389.5, ALogP 3.03, HBA 5, HBD 0, PSA 64.41, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)cc1
InChIKey: ZALZZXXESRJJEH-IBGZPJMESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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(-c3ccccc3)cc2F)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: ZHYKRLFGIKQQAJ-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): [11CH3]Oc1cc(C(=O)c2cccs2)cc(O)c1-c1cc(Cl)cc(Cl)c1
InChIKey: MOBIXVNYQACBLX-BJUDXGSMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to rat brain CB2 receptor
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): CCCCOc1c(O[11CH3])ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12
InChIKey: KIVHVAVIXCVGPY-JVVVGQRLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.71, ALogP 7.24, HBA 5, HBD 1, PSA 54.04, QED 0.27
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccccn3)CC2)C1
InChIKey: JYRKGTLBBJHVGA-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.68, ALogP 4.08, HBA 6, HBD 0, PSA 58.14, QED 0.59
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc(Cl)n3)CC2)C1
InChIKey: HXRCUZAAPSHWHF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.12, ALogP 4.73, HBA 6, HBD 0, PSA 58.14, QED 0.5
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)C1
InChIKey: MUAHCZAKVCEAPW-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 539.12, ALogP 4.73, HBA 6, HBD 0, PSA 58.14, QED 0.53
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)C1
InChIKey: GGRJANYEADBCKA-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 572.67, ALogP 5.09, HBA 6, HBD 0, PSA 58.14, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc5ncccc5c4)c3o2)cc(OC)c1OC
InChIKey: VVOLBRCSXARCDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.53, ALogP 4.74, HBA 8, HBD 1, PSA 95.29, QED 0.4
Compound (SMILES): COc1ccc(N/N=C2\C(=O)NN=C2c2ccc(OC)c(OC)c2)cc1
InChIKey: UOVDFBWRQSVIII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 354.37, ALogP 2.01, HBA 7, HBD 2, PSA 93.54, QED 0.77
Compound (SMILES): COc1ccc(N/N=C2\C(=O)NN=C2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: FGQVUWFXUGWDNU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 384.39, ALogP 2.02, HBA 8, HBD 2, PSA 102.77, QED 0.71
Compound (SMILES): COc1ccc(N/N=C2\C(=O)NN=C2c2cnccc2OC)cc1
InChIKey: SVYQHTDGUMYYKA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.33, ALogP 1.4, HBA 7, HBD 2, PSA 97.2, QED 0.81
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2ccccc2)c1
InChIKey: QCPUJPGXLDYZDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 294.31, ALogP 2, HBA 5, HBD 2, PSA 75.08, QED 0.85
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2cccc(Cl)c2)c1
InChIKey: AYOJKJDYEFMSBH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.76, ALogP 2.65, HBA 5, HBD 2, PSA 75.08, QED 0.85
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N(CC)Cc2ccccc2)c2cc(Cl)ccc23)cc1
InChIKey: WKGLEVCJUMKDIQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.94, ALogP 4, HBA 7, HBD 0, PSA 80.46, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCNC2)c2ccc(Cl)cc12
InChIKey: HOHFJDODOVXAPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.86, ALogP 3.8, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCNC2)c2cc(Cl)ccc12
InChIKey: AFTKXLGGILZMHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.86, ALogP 3.8, HBA 4, HBD 1, PSA 51.1, QED 0.75
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: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
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), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
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), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 312.37, ALogP 3.18, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(NC2CC2)ncn1
InChIKey: YPFNIUYRUIDNJX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.32, ALogP 2.32, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(NC(C)(C)C)ncn1
InChIKey: BIGFIHWLLJWDAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.36, ALogP 2.95, HBA 5, HBD 3, PSA 87.14, QED 0.76
Compound (SMILES): NC(=O)c1cnc(N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)s1
InChIKey: NDZZWAAUFMRWHJ-VIFPVBQESA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.36, ALogP 2.92, HBA 5, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): NC(=O)c1cnc(N2CC[C@@H](Oc3ccccc3C(F)(F)F)C2)s1
InChIKey: NDZZWAAUFMRWHJ-SECBINFHSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
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: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 356.3, ALogP 2.24, HBA 6, HBD 1, PSA 94.48, QED 0.9
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1C(=O)N1CCN(C(=O)c2ccc3cc[nH]c3c2)[C@@H](C)C1
InChIKey: OAGCCFSDZUILFX-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 437.54, ALogP 5.13, HBA 2, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1F
InChIKey: AKLCEAZEZRTKJE-IBGZPJMESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.53, ALogP 5.27, HBA 2, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3)nc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: WFMTXSXQVGYGHC-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.5, ALogP 4.22, HBA 3, HBD 1, PSA 69.3, QED 0.54
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)nc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: XEHQXDOCWMOAJG-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.95, ALogP 4.87, HBA 3, HBD 1, PSA 69.3, QED 0.48
Compound (SMILES): CCCCOc1c(OCC[18F])ccc2cc(C(=O)NC3CCCCC3)c(=O)[nH]c12
InChIKey: PWLGKMYYLCKNGO-VNRZBHCFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 404.48, ALogP 4.12, HBA 4, HBD 2, PSA 80.42, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccc(O[11CH3])cc2)c1
InChIKey: NXODIUKWAVUFGF-JVVVGQRLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 539.65, ALogP 2.98, HBA 8, HBD 1, PSA 132.91, QED 0.44
Compound (SMILES): COc1cc(C(=O)c2cccs2)cc(O)c1-c1cc(Cl)cc(Cl)c1
InChIKey: MOBIXVNYQACBLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.26, ALogP 5.67, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cc1nnc(C)n1[C@H]1C[C@@H]2CN(CC[C@H](NC(=O)C3CCOC3)c3cccc(F)c3)C[C@@H]2C1
InChIKey: FPQLFTVJQPJHLM-MCQOMSOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.58, ALogP 3.2, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: LUDGLDHLVCUWSA-WEZIJMHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 471.56, ALogP 5.01, HBA 6, HBD 1, PSA 63.27, QED 0.56