lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC
InChIKey: YRHMQKSNPQNHRN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.3, ALogP 2.25, HBA 6, HBD 3, PSA 96.22, QED 0.73
Compound (SMILES): CCc1oc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)nc1C
InChIKey: STJIWVIONURLLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 373.48, ALogP 3, HBA 8, HBD 1, PSA 87.21, QED 0.59
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(Cl)c1
InChIKey: ZJUYWKXBSSDDNX-INIZCTEOSA-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 376.24, ALogP 2.97, HBA 3, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccnc2ccccc12
InChIKey: NLHKKZCVDKKDII-IBGZPJMESA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 392.85, ALogP 2.87, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccc(F)cc3)C(=O)N12
InChIKey: HWUAFXFNTPFJBV-CHZGQIEOSA-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 277.32, ALogP 1.18, HBA 4, HBD 1, PSA 70.12, QED 0.84
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCN(C(=O)N2CCCC2)CC1
InChIKey: XPBAUQRKCOGQBD-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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 531.62, ALogP 4.46, HBA 4, HBD 0, PSA 52.03, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c2cc(C)ccc2c1
InChIKey: BFTVAARJISBTAJ-QFIPXVFZSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.91, ALogP 4.09, HBA 3, HBD 2, PSA 81.99, QED 0.59
Compound (SMILES): COc1ccc(C(NC(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccc(F)cc2)cn1
InChIKey: SMFCCQJEADYLPJ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.63, ALogP 6.55, HBA 5, HBD 1, PSA 59.39, QED 0.23
Compound (SMILES): CCCCC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(OC)nc1
InChIKey: QHRSOSACJBYXIL-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 542.65, ALogP 6.55, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccccc4)CC3)n2c(C)n1
InChIKey: DNBHELXBRXDBSY-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 335.45, ALogP 2.98, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): C[C@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIKey: HZNTWQAMIOKCMC-VGSWGCGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 369.53, ALogP 5.17, HBA 4, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: KSFDVNIKNYXUIP-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.34, ALogP 4.6, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CC(=C\c1coc2cc3c(cc2c1=O)C(C)(C)CCC3(C)C)/C=C(\C)C(=O)O
InChIKey: IPUYNPMRTDZOIS-WEIBIQTGSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Displacement of radioligand from RARbeta receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.48, ALogP 5.58, HBA 3, HBD 1, PSA 67.51, QED 0.56
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccn4)CC3)c[nH]c2c1=O
InChIKey: ILONWIHGXYVYRK-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.5, ALogP 1.58, HBA 7, HBD 1, PSA 73.29, QED 0.73
Compound (SMILES): CC(C)Cc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIKey: PGBYHFSGSTUFFN-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 370.45, ALogP 5.79, HBA 2, HBD 2, PSA 65.98, QED 0.47
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCCC3)cc1)C(C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Nc1cc(=O)[nH]c(SCc2ccccc2Cl)n1
InChIKey: SBJPKGCAELSHAV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.74, ALogP 2.3, HBA 4, HBD 2, PSA 71.77, QED 0.66
Compound (SMILES): Cn1c(=O)c2[nH]c3cnccc3c2n(C)c1=O
InChIKey: RMTZWBNOVKUCRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 230.23, ALogP 0.11, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): Cn1cc(C2=C(c3nn(CCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: RGWHOJFTCGCLER-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant MEK1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 437.46, ALogP 2.39, HBA 8, HBD 1, PSA 99.63, QED 0.43
Compound (SMILES): COc1ccc(N(C)Cc2[nH]c3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: HQQOJNCZDSKKMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 381.48, ALogP 3.5, HBA 4, HBD 2, PSA 66.59, QED 0.63
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)c1
InChIKey: SXTHIGQEJGIFGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIKey: XEVHKKSDQCKXQE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 321.78, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)cc2)CC1
InChIKey: FYWUYAPXFLZJIW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition for IGF1R-induced S6 ribosomal protein phosphorylation in growth factor-stimulated NHDF
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.57, ALogP 2.44, HBA 6, HBD 2, PSA 101.64, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3ccc[nH]3)c2)CC1
InChIKey: OBOJCDJVZLTBDJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in human MCF7 cells by Western blot analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.67, ALogP 3.02, HBA 7, HBD 4, PSA 146.53, QED 0.25
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: DAIWBMZPSVQRCH-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of [3H]QNB in rat myocardium
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 335.4, ALogP 3.56, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1
InChIKey: RBDHPXXRYPWNOU-YJBOKZPZSA-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 335.47, ALogP 2.76, HBA 5, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: OEKSMYDGWZJQDC-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 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 448.67, ALogP 5.17, HBA 5, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: BGOFOSMLNNTRNP-ZWBOZGNMSA-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 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 482.69, ALogP 5.22, HBA 5, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.[Br-]
InChIKey: QYOYLHDCZNMWNQ-XIVHMJBLSA-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 = 1.01 nM (pChEMBL 9)
Descriptors: MW 470.66, ALogP 4.75, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(CC4CCCCC4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: LBVSRLURJKZCBT-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 545.68, ALogP 5.02, HBA 8, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4cccc5ccccc45)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: RQJLZUFGGONNPD-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 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 589.7, ALogP 5.79, HBA 8, HBD 2, PSA 114.04, QED 0.21
Compound (SMILES): COc1ccccc1S(=O)(=O)N[C@H](CNC(=O)c1ccoc1)C(=O)O
InChIKey: OESSUCMSIFTYEL-LLVKDONJSA-N
Target: Integrin alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17301
Assay: Inhibition of fibrinogen binding to alpha2beta3a integrin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.37, ALogP 0.45, HBA 6, HBD 3, PSA 134.94, QED 0.62
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(c4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: RIVZVTRQQCXZHU-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 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 525.61, ALogP 4.64, HBA 8, HBD 2, PSA 114.04, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1OCCO
InChIKey: LPRGOUWFYMYHEJ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 453.35, ALogP 4.67, HBA 6, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1ccc(F)c(F)c1
InChIKey: WNFYOZDXOXMVKJ-OLZOCXBDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 323.36, ALogP 3.65, HBA 3, HBD 1, PSA 29.85, QED 0.93
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1CCN2CCC1CC2
InChIKey: RSRIXGQNDDWCGV-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 280.75, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIKey: MVFYNYBOUMHDPN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.72, ALogP 4.16, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCN2CCC1CC2
InChIKey: AVUBBCJSYRFMJV-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.41, ALogP 3.63, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3c(C)coc3C)c(Cl)nc2c1
InChIKey: NSKKBNUHFIIUMA-VOTSOKGWSA-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 325.8, ALogP 5.3, HBA 3, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): CC1(C)SCC(CCC(=O)Nc2ccc3c(c2)C[C@@H](C(=O)O)OC3)S1
InChIKey: BBPBZPASZSZJRI-LOACHALJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 436.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.52, ALogP 3.52, HBA 5, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC1(C)SCC(CCC(=O)Nc2ccc3c(c2)CO[C@H](C(=O)O)C3)S1
InChIKey: HEZDUVOOOSBRGR-LOACHALJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 403.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 381.52, ALogP 3.52, HBA 5, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2Cl)S/C1=C\C=C\c1ccco1
InChIKey: IVQNFYONIXWLCZ-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.24, ALogP 5.23, HBA 4, HBD 1, PSA 54.6, QED 0.76
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2
InChIKey: IHMKNCCPYWKVEH-AATRIKPKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 317.43, ALogP 5.03, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncc(F)cn1)Cc1cc(F)c(F)cc1F
InChIKey: FYJPPDTZOPGILJ-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.4, ALogP 2.4, HBA 5, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2ccccc2Cl)=NC1=O
InChIKey: LANVJNSZCVAWMR-RQGFIEOQSA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 354.86, ALogP 5.37, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(C)cc2)cc1
InChIKey: XEWGZYRVVVNRJY-UHFFFAOYSA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 447.52, ALogP 4.64, HBA 8, HBD 2, PSA 97.47, QED 0.24
Compound (SMILES): O=C(CCCC[C@@H]1CCSCS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: QOIRWYZTUNVKHT-SJORKVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 3855 nM (pChEMBL 5.409999847412109)
Descriptors: MW 395.55, ALogP 3.91, HBA 5, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1COCC1CC1)Cc1cc(F)c(F)cc1F
InChIKey: CTPYPSLBYQWSTO-CABCVRRESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 370.42, ALogP 2.78, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(O)c(O)c1
InChIKey: OAZGQPCGRCLPNM-UHFFFAOYSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.91, ALogP 4.97, HBA 7, HBD 2, PSA 88.24, QED 0.25
Compound (SMILES): O=C(c1ccccc1)c1ccc(/N=C/c2ccc(Br)cc2)cc1
InChIKey: NWKUHLKXHDAEQI-HYARGMPZSA-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 364.24, ALogP 5.43, HBA 2, HBD 0, PSA 29.43, QED 0.45
Compound (SMILES): COc1ccc(C(=O)c2ccc(C(=O)c3ccc(C)c(OC)c3)cc2)cc1C
InChIKey: MMGSSDSHZMYJSY-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 374.44, ALogP 4.78, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: VTKBJDBJPVREER-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 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 347.34, ALogP 3.13, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)=NC(C)(C)C2
InChIKey: HRSZGKQLHQQWIK-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 309.41, ALogP 4.07, HBA 3, HBD 0, PSA 30.82, QED 0.85
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(C(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: BTVHXYSGRFXYBT-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.31, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C)nc(-c3ccc(OC)c(Br)c3)c2)cc1Br
InChIKey: SYYBQUVGVJPDSQ-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 463.17, ALogP 6.27, HBA 3, HBD 0, PSA 31.35, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCCF)N3C/C=C/I)cc1
InChIKey: HOLJKTPTYVYXQS-CHVRVKPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.33, ALogP 4.39, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): N[C@H]1Cn2c(nc3cc(C(=O)O)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: YLBVENHNDFDQFZ-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.32, ALogP 2.82, HBA 4, HBD 2, PSA 81.14, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCCN1CCOCC1
InChIKey: HZJOQDIJBARWDQ-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 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 521.56, ALogP 4.72, HBA 7, HBD 1, PSA 72.92, QED 0.44
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(Cl)nc4)CC3)C(C)(C)C2)cc1
InChIKey: PRWXESAUYURLIF-MLWJCNIFSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 560.18, ALogP 7.2, HBA 4, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4nnc(C)o4)CC3)C(C)(C)C2)cc1
InChIKey: HJHRUMZQSNPUKZ-QIDLSXJSSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.71, ALogP 5.84, HBA 6, HBD 1, PSA 80.49, QED 0.41
Compound (SMILES): CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChIKey: XEOSTBFUCNZKGS-UHFFFAOYSA-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 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 501.51, ALogP 4.1, HBA 6, HBD 2, PSA 98.66, QED 0.48
Compound (SMILES): CN([C@@H]1CCc2c(c3cccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: DBIFFPLSGSBZGY-CQSZACIVSA-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 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: YZKDZSSMZPGBAY-SFHVURJKSA-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 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 322.45, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: VYZUGUMDCRPGDQ-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.41, ALogP 2.76, HBA 8, HBD 5, PSA 179.1, QED 0.22
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: NWYSTKOQSNEIDT-KHMDJKJYSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 559.79, ALogP 6.11, HBA 4, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): Cc1ncc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1
InChIKey: MWAGVBZZKRTPHE-YKKAYUNGSA-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 407.56, ALogP 3.78, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): COc1ccccc1[C@@H](C)N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1
InChIKey: YZRLWQACIOKUIV-NLFWHDTNSA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.77, ALogP 5.72, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ncc(-c4ccc(F)cc4)cn3)cn12
InChIKey: KHBSSGREAISYNW-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 387.42, ALogP 4.37, HBA 5, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: LLXDSNCKQBRHMZ-INIZCTEOSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 300.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(CC1CCC1)[C@H]1CCNC1
InChIKey: WQAXZHUMPQMMEW-SFHVURJKSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.46, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5cncnc5)ccc4c23)C(=O)N1
InChIKey: BOGPCCOCPGCUAT-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 361.43, ALogP 3.45, HBA 6, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIKey: KEQYWPGTTSGRPO-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 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 369.53, ALogP 4.85, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CC(C)N(C(=O)c1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: UYHGUPUXXZHREH-NSHDSACASA-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 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIKey: ICDJUCYBESEOJP-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.55, ALogP 4.05, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc(OC(C)=O)c1OC(C)=O
InChIKey: HMJWHHZNWNCONG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.55, ALogP 3.82, HBA 9, HBD 2, PSA 154.17, QED 0.32
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CC1)[C@H]1CCNC1
InChIKey: OUQIHZQQYQPARR-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 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 286.42, ALogP 3.02, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)c1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1
InChIKey: HGAHRPAUWSBEBM-INIZCTEOSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 300.45, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCCC1)[C@H]1CCNC1
InChIKey: FGTRDYXFZBKEJR-KRWDZBQOSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.47, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-CYBMUJFWSA-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(/C=C/C(=O)O)c1
InChIKey: YUSCXDGWCVLTEK-CMDGGOBGSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.63, HBA 3, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): O=C1c2ccccc2N[C@@]12C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIKey: ZYKAZXLZKNSDFZ-VNSJUHMKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69493 from Hartley guinea pig kappa opioid receptor by liquid scintillation counter
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 416.52, ALogP 3.24, HBA 5, HBD 3, PSA 72.8, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CN[C@H]3CC[C@@H](F)C3)c2C)cn1
InChIKey: SQTWRPBDKFGKKA-CVEARBPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 399.9, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(CCO)c1
InChIKey: ZCCGBAKTMUSIEK-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 2.06, HBA 3, HBD 3, PSA 75.35, QED 0.77
Compound (SMILES): NC(=O)c1ccccc1Sc1ccccc1
InChIKey: CPTFVDLLWNPUGJ-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.3, ALogP 2.94, HBA 2, HBD 1, PSA 43.09, QED 0.88
Compound (SMILES): CNc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: QAEKGVKCHDBGEN-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 535.62, ALogP 5.09, HBA 6, HBD 4, PSA 137.74, QED 0.23
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N(C)C)c12
InChIKey: NSOWFDNMRUSVGR-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 549.65, ALogP 5.11, HBA 6, HBD 3, PSA 128.95, QED 0.26
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: BOOFQRVMDWIJAI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 569.39, ALogP 6.34, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2ccccc2[nH]1
InChIKey: WYLIUTMBTUOERM-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 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 583.65, ALogP 2.55, HBA 7, HBD 5, PSA 178.71, QED 0.19
Compound (SMILES): CC(=O)OC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)c1nc2ccccc2[nH]1
InChIKey: LADAJPWUCQHGHY-FMYROPPKSA-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 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 597.67, ALogP 2.64, HBA 8, HBD 4, PSA 167.71, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)c1nc2ccccc2[nH]1
InChIKey: KJNJRTGUXLNNSC-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 555.64, ALogP 2.07, HBA 7, HBD 5, PSA 161.64, QED 0.21
Compound (SMILES): Fc1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: LHPQIFURGZJMMZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.42, ALogP 4.07, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)cc1OC1CCCCC1
InChIKey: ZGYZKUVOZXMDDH-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): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+]([O-])cc1C(=O)N1CCCCC1
InChIKey: SBJLPUIBYIEHFY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.62, ALogP 4.16, HBA 4, HBD 1, PSA 79.59, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(CCCO)c12
InChIKey: QXMXXJUEHWZLCA-MHZLTWQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 564.66, ALogP 4.97, HBA 6, HBD 4, PSA 145.94, QED 0.2
Compound (SMILES): N#Cc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: YKDPKVFUKKJFFE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 330.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.85, QED 0.76
Compound (SMILES): N#Cc1c(N2CCOCC2)nc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: JIVQOCIDPIWGFN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 1.92, HBA 6, HBD 2, PSA 103.85, QED 0.75
Compound (SMILES): COc1nc(NNC(C)=O)c(C#N)c(-c2ccccc2)c1C#N
InChIKey: GRVZQBLRRPUPTO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 1.96, HBA 6, HBD 2, PSA 110.83, QED 0.84
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nncs2)c1)C(=O)NCC#N
InChIKey: ACGFKLACOBPYKQ-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.56, ALogP 2.22, HBA 8, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): COCc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
InChIKey: GXDULIFEODNFQZ-KRWDZBQOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.54, ALogP 1.89, HBA 9, HBD 2, PSA 147.96, QED 0.44
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(-c3ccoc3)c12
InChIKey: FECFHXJGVVXRMZ-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 572.64, ALogP 6.31, HBA 6, HBD 3, PSA 138.85, QED 0.19
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3
InChIKey: WQIIDVXEPUJFRN-KAYWLYCHSA-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.55, ALogP 4.87, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CO)o2)c1)C(=O)NCC#N
InChIKey: ZZDKLZGEJYCCFB-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.51, ALogP 1.24, HBA 9, HBD 3, PSA 158.96, QED 0.42
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CCN)o2)c1)C(=O)NCC#N
InChIKey: NOMZQLLANMQZNR-KRWDZBQOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.56, ALogP 1.25, HBA 9, HBD 3, PSA 164.75, QED 0.39
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCS(=O)(=O)O)CC1
InChIKey: HEFNPWORMVLEAG-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.04, ALogP 3.35, HBA 6, HBD 3, PSA 121.96, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C/C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ONFRURLSNRTCHZ-BIZYMCCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1301.53
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: GQLPRIVQAONOIR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.53, ALogP 3.68, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ZLGFDPBROZZHML-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.56, ALogP 3.31, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3ncccn3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: HKMFVKRDAUAEAG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 580.75, ALogP 7.66, HBA 7, HBD 1, PSA 90.13, QED 0.17
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN(C)CCc2c[nH]c3ccccc23)cc2ccccc21
InChIKey: BNYAQKKSDCNZOB-LGKQTMLJSA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 539.72, ALogP 4.96, HBA 5, HBD 2, PSA 73.37, QED 0.32