lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(F)c(C(=O)NC(c3ccccc3)c3ccccc3)c2)C1
InChIKey: MWVZWGYLMXZUDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]rimonabant from human CB2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(C3CCCC3)C(=O)N12
InChIKey: NNGMKDJOKUWNGN-NMMPVGNLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.35, ALogP 1.07, HBA 4, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): O=C(C1CCCCN1C(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1
InChIKey: LWYNHLQFGJBUEK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 530.64, ALogP 5.1, HBA 4, HBD 0, PSA 48.79, QED 0.52
Compound (SMILES): Cc1cc(C)cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: XGRUEGXUKKXMFE-SFHVURJKSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2c1CCCC2
InChIKey: XYRYUJFFRVXTSV-FQEVSTJZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 3.2, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(CC3CCCCC3)C(=O)N12
InChIKey: AQIFAGVUAFCSAR-LQDWTQKMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.41, ALogP 1.85, HBA 4, HBD 1, PSA 70.12, QED 0.84
Compound (SMILES): Cc1nn(C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MYBHYCWWPQBNSP-HNNXBMFYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.82, ALogP 1.36, HBA 5, HBD 2, PSA 99.81, QED 0.76
Compound (SMILES): C[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIKey: HZNTWQAMIOKCMC-JTSKRJEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.53, ALogP 5.17, HBA 4, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnc3cc(C)nc(C)n23)CC1
InChIKey: VGIPYYQGXWSQEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): C[C@@H]1[C@@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: ITYMMRKSCDTSQX-VGSWGCGISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.53, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): OC[C@H]1O[C@@H](c2nc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XEMMGXXVANKOFH-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.28, ALogP -0.92, HBA 6, HBD 5, PSA 118.83, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: WVSBGSNVCDAMCF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.46, ALogP 6.25, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: FHYOMNYZIGSVNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1-mediated epithelial sodium channel activity in human M-1 cells assessed as short circuit current by whole cell electrophysiological transepithelial experiment
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 356.43, ALogP 5.26, HBA 2, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@@H]3C)cc1)C(C)S2(=O)=O
InChIKey: FWYZZPBECMKUCM-VVESCEMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 445.58, ALogP 4.24, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): O=c1cc(O)nc(SCc2ccccc2Cl)[nH]1
InChIKey: DSJYNPLTSJKLJG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 268.73, ALogP 2.42, HBA 4, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): Nc1ncc(-c2ccc(OC(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: CPJHSQQFFZFVLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 370.33, ALogP 4.77, HBA 4, HBD 2, PSA 76.82, QED 0.54
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2Oc2ccccc21.[Br-]
InChIKey: NASJAUNCFRWKJI-NTHLUGJQSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 484.62, ALogP 5.72, HBA 4, HBD 0, PSA 44.76, QED 0.24
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1.[Br-]
InChIKey: WVSLILWGBHCSMD-SVUMUAINSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 478.63, ALogP 4.61, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): Cc1cc(N2CCN(CCC#N)CC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12
InChIKey: SLFIVXXZOYCJGB-XMMPIXPASA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 532.05, ALogP 4.06, HBA 7, HBD 4, PSA 124.07, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)cc2NC(=O)c2cc[nH]c2)CC1
InChIKey: JLIMOKFGZNPROX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in IGF1-stimulated human MCF7 cells by Western blot analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 638.7, ALogP 3.71, HBA 7, HBD 4, PSA 146.53, QED 0.24
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1
InChIKey: MYLRUMTYZFICQR-QFBILLFUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 343.45, ALogP 2.62, HBA 5, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1cccs1
InChIKey: MYLRUMTYZFICQR-LPHOPBHVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 343.45, ALogP 2.62, HBA 5, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: ZPZZUKPXBVIULS-VQRHYKMASA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.61, ALogP 4.4, HBA 5, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.[Br-]
InChIKey: QYOYLHDCZNMWNQ-GHFJOUEHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 470.66, ALogP 4.75, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCC(C)O
InChIKey: GNHDSIPBZINXQG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 2162 nM (pChEMBL 5.670000076293945)
Descriptors: MW 466.48, ALogP 4.77, HBA 6, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)CN(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIKey: HWLQRSMZQWZHLO-HRAATJIYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 375.94, ALogP 4.34, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccco4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: RFJPDQMAQLEIQG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 529.6, ALogP 4.23, HBA 9, HBD 2, PSA 127.18, QED 0.31
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(c4cccc(Cl)c4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: KYJXLHJLEGGKPV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 560.05, ALogP 5.3, HBA 8, HBD 2, PSA 114.04, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: NGSCVSATAUBCPA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 470.44, ALogP 4.52, HBA 6, HBD 2, PSA 80.68, QED 0.47
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(Cl)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PDOJWNLODLVZFW-KHEMJLMASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 352.75, ALogP 3.17, HBA 4, HBD 1, PSA 56.73, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cc1OCCO
InChIKey: MPKPTRVJTRZSTE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.44, ALogP 3.64, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): Cc1ncc(-c2[nH]nc(CN[C@H]3CC[C@@H](F)C3)c2C)cc1F
InChIKey: HGMBWWNKONNNTI-OLZOCXBDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 306.36, ALogP 3.21, HBA 3, HBD 2, PSA 53.6, QED 0.91
Compound (SMILES): CN(CCN1CCN(c2cccc(Cl)c2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: GFQWAFBXHVCNHP-LMTLIKQPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.97, ALogP 4.73, HBA 2, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CN(CCN1CCN(c2cccc(C(F)(F)F)c2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: GPVQRHUFRWEYGC-LMTLIKQPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.52, ALogP 5.1, HBA 2, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c21
InChIKey: GMAPGSSLWYRDFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 469.88, ALogP 4.29, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): COc1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: DNXNMGVXLHOICO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.34, ALogP 1.97, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): c1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1
InChIKey: CJXRQYFQNGCDJA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.35, ALogP 4.7, HBA 3, HBD 0, PSA 30.19, QED 0.45
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)N3CCNCC3)c21
InChIKey: TZJJVUZBPNABSN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 expressed in baculovirus system
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 341.42, ALogP 0.61, HBA 3, HBD 4, PSA 89.26, QED 0.66
Compound (SMILES): O=C1N=C(Nc2cccc(Cl)c2)S/C1=C\C=C\c1ccco1
InChIKey: OEYCJZPQLSTHJG-NTOUICHMSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 330.8, ALogP 4.57, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccccc3)cc2c1
InChIKey: MFYDEDLDTMYCBI-CSKARUKUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.78, ALogP 5.09, HBA 2, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): O=C1N=C(Nc2ccc(F)cc2)S/C1=C\c1cccs1
InChIKey: NCDWDTOWQJGHJG-WQLSENKSSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.37, ALogP 3.97, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc1
InChIKey: CTFJUDTWKJHYNX-IBGZPJMESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc3cc(C)ccc3nc2Cl)cc1
InChIKey: MHSSASSWLPJGFN-UXBLZVDNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 337.81, ALogP 5.1, HBA 3, HBD 0, PSA 39.19, QED 0.38
Compound (SMILES): CC1(C)SCC(CCCCC(=O)Nc2ccc3c(c2)CO[C@H](C(=O)O)C3)S1
InChIKey: IMKWGCNSYRUWJI-DJNXLDHESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 321.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 409.57, ALogP 4.3, HBA 5, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): O=C1N=C(Nc2cc(Cl)cc(Cl)c2)S/C1=C\C=C\c1ccco1
InChIKey: YEYYXHPWPNERCI-NQDFZQDQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.24, ALogP 5.23, HBA 4, HBD 1, PSA 54.6, QED 0.76
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIKey: ARCCWIRTDHVJAI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.49, ALogP 4.33, HBA 8, HBD 2, PSA 97.47, QED 0.25
Compound (SMILES): CCCCC1CCC(C(=O)Oc2ccc(C(C)=O)cc2)CC1
InChIKey: UIOKOQZSMWXYEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.41, ALogP 4.79, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): N#Cc1ccnc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1
InChIKey: HQWMAFCDWCDARE-CVEARBPZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.42, ALogP 2.7, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCc3cccc(Oc4ccccc4)c3)cc2o1
InChIKey: ORCPAHYRAWLMNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 420.46, ALogP 6.83, HBA 4, HBD 0, PSA 48.67, QED 0.28
Compound (SMILES): O=C(CCCC[C@@H]1CCSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: AYAFHNDBQLFFQQ-IZLXSDGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 547.74, ALogP 6.85, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)C(=O)O[C@H](C(=O)O)C2
InChIKey: QLMQFZFSYWCKOR-HIFRSBDPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 6207 nM (pChEMBL 5.210000038146973)
Descriptors: MW 395.5, ALogP 3.51, HBA 6, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1
InChIKey: HMEWPOCHKKMBRE-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 506.67, ALogP 3.6, HBA 6, HBD 1, PSA 92.78, QED 0.45
Compound (SMILES): CC(F)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: NPLNAXBGJDKWEL-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.38, ALogP 2.13, HBA 3, HBD 2, PSA 75.43, QED 0.54
Compound (SMILES): CCCCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: GCZBLWJRMYVJBL-MOPGFXCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 5362 nM (pChEMBL 5.269999980926514)
Descriptors: MW 425.62, ALogP 5.15, HBA 5, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): COc1ccccc1Cn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccncc1
InChIKey: FXRKUTVCFQIOQW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.57, ALogP 3.75, HBA 7, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)cc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PNPRTGZRPXCJFN-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.29, ALogP 3.4, HBA 3, HBD 1, PSA 43.84, QED 0.54
Compound (SMILES): O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3ccc(F)cc3)cc2o1
InChIKey: GEDJJYADBOMTLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.8, ALogP 5.83, HBA 3, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: PQGKRUNQFUMZQM-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 331.34, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F
InChIKey: HRPXFEWNYGNBNG-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 461.43, ALogP 2.14, HBA 4, HBD 1, PSA 83.71, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CN(C1CC1)S(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: LOTNXXFJKBJHID-OCCSQVGLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 487.47, ALogP 2.67, HBA 4, HBD 1, PSA 83.71, QED 0.45
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: HLSYGDSWXJGENX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.35, ALogP 2.49, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1
InChIKey: XRMUPVMLIVXXAW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.37, ALogP 2.22, HBA 6, HBD 1, PSA 113.05, QED 0.75
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4cccnc4)CC3)C(C)(C)C2)cc1
InChIKey: KFRSZZULQFGVFW-ICTSCBFQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 525.74, ALogP 6.54, HBA 4, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: YHFQMWFGXWPJJT-NPFZYRJPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 303.45, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5cccc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: WWYCEUZRECUBAR-NKRFCKFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.56, ALogP 4.59, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cc(F)cc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: OGKTZPPCIHRDMM-NTSMHBIDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.54, ALogP 4.96, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NYOPRXQTXYICBQ-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: OWNLZAUOVGUCBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.52, ALogP 4.2, HBA 6, HBD 5, PSA 135.96, QED 0.32
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5ccncc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: SINXEYLFXFHPMM-WNVBCGJMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 392.54, ALogP 4.08, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): CN([C@@H]1CCc2c(c3nccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWQRVSJZLRCHNE-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of human serum albumin
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 418.45, ALogP 1.83, HBA 6, HBD 1, PSA 105.39, QED 0.68
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4c(c23)CCO4)C(=O)N1
InChIKey: ZLCBGFVBDKXPBZ-SSDOTTSWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 274.35, ALogP 2.38, HBA 4, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: FXJPAIKRUKMPPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 444.47, ALogP 3.26, HBA 7, HBD 5, PSA 145.19, QED 0.35
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)nc4)cc3)cn12
InChIKey: OZVANZLFCOAGIB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.44, ALogP 5.85, HBA 4, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): CCSc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: WXQUVTDLXMNHNT-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.49, ALogP 3.4, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: LFNXZWVZXRCIBL-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.48, ALogP 4.97, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIKey: YROYBJPCVGFKQK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 327.45, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIKey: NXQBBXTUSQENCG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 341.48, ALogP 4.12, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCC=C(c2ccccc2)CC1
InChIKey: RWTILBWJCNPBSR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.31, ALogP 4.86, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CSc1ccccc1C(=O)N(c1ccccc1)[C@H]1CCNC1
InChIKey: FLOGKESFYXJKPK-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 312.44, ALogP 3.42, HBA 3, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIKey: RTYPZPSJCZBLLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 324.31, ALogP 0.7, HBA 6, HBD 5, PSA 149.95, QED 0.52
Compound (SMILES): Cc1cc(N/N=C/c2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
InChIKey: BQEYNIRSTCBFEH-DNTJNYDQSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition Assay: The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput screen by choosing a specific timepoint to monitor. The screen utilizes a molecular beacon with a tetrahydrofuran (THF) abasic site within the stem region of a DNA hairpin that has a fluorophore on the 5′-terminus and a quencher on the 3′-terminus (FIG. 2a ). Compounds that had good inhibitory activity in this screen were then retested using a gel based assay to directly measure DNA excision as a function of inhibitor concentration. An example of the molecular beacon screen and the excision assay are shown in FIGS. 2b,c and 2d , respectively.Evidence that Inhibitor Binds Directly to APE1 Evidence that the inhibitors directly bound to APE1 was established using isothermal titration calorimetry (ITC). This method provides thermodynamic information on the binding affinity, stoichiometry and the thermodynamic parameters, i.e., ΔG, ΔH and TΔS. In addition to the studies on the binding of the inhibitor to APE1, it was also confirmed that the inhibitor did not block enzymatic activity by binding to the DNA.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.35, ALogP 3.45, HBA 7, HBD 1, PSA 74.2, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(C3CC3)CC2)cc1
InChIKey: FADBIJOEYIMLDD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 351.51, ALogP 3.3, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: IGKPIVYFTICMLH-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.4, ALogP 3.3, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: HPPVWRRONLIBLV-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.45, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: WQAXZHUMPQMMEW-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 350.46, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COC(=O)/C=C/c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: HUNMIQLXXMJMMT-MDZDMXLPSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 2.72, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): Cn1nccc1-c1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1
InChIKey: OBUDLVVVWDLOTN-IBGZPJMESA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 99.81, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: TVMGXYGVVFPAHO-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 563.63, ALogP 5.01, HBA 6, HBD 4, PSA 154.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)c1nc2ccccc2[nH]1
InChIKey: VYRRFOXJWMIUHF-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 525.61, ALogP 2.71, HBA 6, HBD 4, PSA 141.41, QED 0.27
Compound (SMILES): Cn1ccc2cc(N(Cc3ccccc3)C3CCNCC3)ccc21
InChIKey: MZIGEEZFAITPCB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.45, ALogP 3.94, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccccn2)c1)NC(=O)c1ccccc1
InChIKey: XWMHXUUSBYGQDC-NRFANRHFSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)c1nc2ccccc2[nH]1
InChIKey: FDRMLPZUOYOFRY-YGPDHOBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 582.66, ALogP 1.95, HBA 7, HBD 5, PSA 184.5, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KYXSQGDWDGTJNF-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 determined by displacing [3H]-DSLET from rat brain membrane binding sites
Measurement: Ki = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 661.8, ALogP 2.77, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): N#Cc1c(N)nc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: CLVVBNMTYMKNAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 250.26, ALogP 1.66, HBA 5, HBD 3, PSA 117.4, QED 0.61
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cccnn2)c1)NC(=O)c1ccccc1
InChIKey: BKBPVMYBRCWYHF-FQEVSTJZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnco2)c1)C(=O)NCC#N
InChIKey: TXEWBLHLNYNUAG-INIZCTEOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.49, ALogP 1.75, HBA 8, HBD 2, PSA 138.73, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(C#N)c12
InChIKey: KNWGEVZOUCQOLE-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 531.59, ALogP 4.92, HBA 6, HBD 3, PSA 149.5, QED 0.29
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1
InChIKey: VTKMLZIGOBSURB-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.71, ALogP 4.2, HBA 7, HBD 4, PSA 130.75, QED 0.21
Compound (SMILES): C#Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: JWILGVWCZHAXFQ-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 530.6, ALogP 5.03, HBA 5, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): c1ccc2c(c1)CCN2CCN1CCc2ccccc21
InChIKey: GOVGXMFTKMWFCG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.37, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(C)C[C@@]1(C2)Cc1c(n(C)c2ccccc12)C3
InChIKey: OFQDHATUPFOYDM-JWQCQUIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.51, ALogP 4.1, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): C[C@H](NCCc1ccc(-c2ccc(C(=O)NS(C)(=O)=O)c(OC3CCCCC3)c2)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: PDNUKEKZGRGQLD-JRPXNJEYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.72, ALogP 4.71, HBA 7, HBD 4, PSA 124.96, QED 0.26
Compound (SMILES): COc1ccc([C@@H](O)[C@H](C)NCCc2ccc(-c3ccc(C(=O)NS(C)(=O)=O)c(OC4CCCCC4)c3)cc2)cc1
InChIKey: NNPXPVJWXCKXKP-UGDMGKLASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.75, ALogP 5.02, HBA 7, HBD 3, PSA 113.96, QED 0.28
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CN)o2)c1)C(=O)NCC#N
InChIKey: NVOCHHPUHMFGSJ-INIZCTEOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.53, ALogP 1.21, HBA 9, HBD 3, PSA 164.75, QED 0.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(NS(C)(=O)=O)cccc4o3)cn2)cc1)C(=O)O
InChIKey: WXFYHQKQOWMEDX-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 586.65, ALogP 3.51, HBA 8, HBD 4, PSA 184.77, QED 0.22
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JTDZITUKXHOIAB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as inhibition of PGD2-mediated attenuation of forskolin-induced cAMP accumulation incubated for 60 mins by scintillation counting method
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 375.36, ALogP 2.12, HBA 7, HBD 1, PSA 132.4, QED 0.53
Compound (SMILES): CCOc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1C#N
InChIKey: ITNSLTGQTVSAKU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.43, ALogP 2.48, HBA 7, HBD 1, PSA 122.28, QED 0.68
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: LYBOUGULDAGMCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.01, ALogP 3.59, HBA 6, HBD 2, PSA 104.97, QED 0.31
Compound (SMILES): CNC[C@@H]1C[C@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-WRRDZZDISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2CCCCC2)CC1
InChIKey: VNCDPAWJCNFFCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.95, ALogP 2.61, HBA 5, HBD 2, PSA 70.83, QED 0.73