lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCCc3ccncc3)c2o1
InChIKey: JXSSCPMIHVAWFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 362.18, ALogP 3.91, HBA 4, HBD 1, PSA 72.56, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NCCC3CCNCC3)c2o1
InChIKey: JAXWDNNZTVFOMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 367.24, ALogP 3.7, HBA 4, HBD 3, PSA 74.5, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NC(=O)C3CCNCC3)c2o1
InChIKey: PNOFQFZFLHUHOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.2, ALogP 2.83, HBA 4, HBD 3, PSA 91.57, QED 0.78
Compound (SMILES): O=C(CC1CCNCC1)Nc1cc(Br)cc2cc(C(=O)O)oc12
InChIKey: RYSQBFTZOVSXES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.23, ALogP 3.22, HBA 4, HBD 3, PSA 91.57, QED 0.76
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCC(=O)N3CCNCC3)c2o1
InChIKey: UUMWILYFWAHJMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.2, ALogP 1.7, HBA 5, HBD 2, PSA 92.01, QED 0.84
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(C(=O)NC3CCNCC3)c2o1
InChIKey: PNUBPTASESEHNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 367.2, ALogP 2.38, HBA 4, HBD 3, PSA 91.57, QED 0.77
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(C(=O)NCC3CCNCC3)c2o1
InChIKey: JQSPCDBDHCGFCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.23, ALogP 2.62, HBA 4, HBD 3, PSA 91.57, QED 0.76
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-PHIMTYICSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-XYPYZODXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(N[C@H]3CC[C@@H](O)CC3)c2o1
InChIKey: IQNDSBJQOZFMDJ-PHIMTYICSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 354.2, ALogP 3.61, HBA 4, HBD 3, PSA 82.7, QED 0.78
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(N[C@H]3CC[C@H](O)CC3)c2o1
InChIKey: IQNDSBJQOZFMDJ-XYPYZODXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.2, ALogP 3.61, HBA 4, HBD 3, PSA 82.7, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)CC2)nc1C(F)(F)F
InChIKey: FITGQXXEPJPWLF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.42, ALogP 3.5, HBA 6, HBD 1, PSA 98.56, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1
InChIKey: XTYJTWDKCXQHQB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.42, ALogP 2.48, HBA 6, HBD 1, PSA 98.56, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: WZMCVDMGMCYQSI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.86, ALogP 3.27, HBA 5, HBD 1, PSA 74.77, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Br)c1
InChIKey: GRZXLXQVIXOIEI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 433.31, ALogP 3.37, HBA 5, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)nc1
InChIKey: CRYDEPLIIAKPPE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.41, ALogP 2.61, HBA 5, HBD 1, PSA 74.77, QED 0.85
Compound (SMILES): N#Cc1ccc(C(F)(F)F)nc1N1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: UACJERAJDGURMU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 375.35, ALogP 3.33, HBA 4, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): O=C(O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: RWHIOKKBFATIMJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 360.8, ALogP 2.79, HBA 4, HBD 2, PSA 85.77, QED 0.88
Compound (SMILES): COC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: POIOEIBYUSYSJP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.83, ALogP 2.88, HBA 5, HBD 1, PSA 74.77, QED 0.84
Compound (SMILES): CC(C)OC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIKey: GRTJBPVVZIHTLQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.88, ALogP 3.65, HBA 5, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cncc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: GAAFVUXDDNGWFO-SPHCQZIESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: OPXCVQLQSGYEGM-QUFILJBYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cncc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: CHFJPWYYMLQDHW-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: PQCCUNFEYSQFHJ-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1
InChIKey: WUEQPQSUWDSVRO-KCESLBEFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nncc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: YLVNAYQFRWZYPH-FOUBCARRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 500.57, ALogP 2.13, HBA 8, HBD 1, PSA 92.71, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1
InChIKey: LRQMIWXNBZECDM-AWWSKVOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ncc(C(F)(F)F)s3)CC2)(C(C)C)C1
InChIKey: DFPBFLZCGLADSJ-FOUBCARRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 504.62, ALogP 3.4, HBA 7, HBD 1, PSA 66.93, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)(C(C)C)C1
InChIKey: FUWQOIIUPIVWPW-FOUBCARRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 504.62, ALogP 3.4, HBA 7, HBD 1, PSA 66.93, QED 0.64
Compound (SMILES): CCO[C@H]1COCC[C@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: BFASFNFZHNRMQV-APDHKMKFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 512.62, ALogP 3.73, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): CCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: BFASFNFZHNRMQV-FFHOAYQKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 512.62, ALogP 3.73, HBA 6, HBD 1, PSA 66.93, QED 0.6
Compound (SMILES): CCC1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: RJYBDEJWDSFJHQ-KLYITFQCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.62, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: CFFHQGYBIQAXID-OFNKIYASSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 468.56, ALogP 3.71, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2O)C1
InChIKey: PZWALEZJXWWGIX-AWWSKVOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 484.56, ALogP 2.68, HBA 6, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: FZKFOUPDFQAVGI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 406.44, ALogP 4.82, HBA 6, HBD 1, PSA 98.59, QED 0.47
Compound (SMILES): CCc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: GCHRLYTWUNUADL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.47, ALogP 5.07, HBA 6, HBD 1, PSA 98.59, QED 0.42
Compound (SMILES): CCCc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: ABMHTDHRBBZHKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 434.49, ALogP 5.46, HBA 6, HBD 1, PSA 98.59, QED 0.37
Compound (SMILES): CCCc1oc(-c2ccccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: RLCKIAGBRRECJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 468.94, ALogP 6.12, HBA 6, HBD 1, PSA 98.59, QED 0.32
Compound (SMILES): CC(C)c1oc(-c2ccccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: GTRQBPAPDPQVCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.94, ALogP 6.29, HBA 6, HBD 1, PSA 98.59, QED 0.32
Compound (SMILES): CC(C)(Oc1ccc2c(CCc3nc(-c4ccccc4Cl)oc3C(C)(C)C)noc2c1)C(=O)O
InChIKey: IVLJMWRLXBXCHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.96, ALogP 6.46, HBA 6, HBD 1, PSA 98.59, QED 0.32
Compound (SMILES): CCCCCCc1oc(-c2ccccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: PZNVHYMAMHJHPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.02, ALogP 7.29, HBA 6, HBD 1, PSA 98.59, QED 0.2
Compound (SMILES): CC(C)c1oc(-c2ccccc2O)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: LSIZDTOGZPHTID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.49, ALogP 5.34, HBA 7, HBD 2, PSA 118.82, QED 0.37
Compound (SMILES): CC(C)c1oc(-c2ccccc2C(F)(F)F)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: IDNSLIKPYBSESI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.49, ALogP 6.65, HBA 6, HBD 1, PSA 98.59, QED 0.29
Compound (SMILES): CC(C)c1oc(-c2ccc(C(C)(C)C)cc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: MIGZFASXXKNXJR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.6, ALogP 6.93, HBA 6, HBD 1, PSA 98.59, QED 0.29
Compound (SMILES): CCCCc1ccc(-c2nc(CCc3noc4cc(OC(C)(C)C(=O)O)ccc34)c(C(C)C)o2)cc1
InChIKey: TYNRGESLBOBNOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.6, ALogP 6.98, HBA 6, HBD 1, PSA 98.59, QED 0.24
Compound (SMILES): CC(C)c1oc(-c2ccc(Cl)cc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: MJHLFPYZTLHAHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.38, ALogP 6.94, HBA 6, HBD 1, PSA 98.59, QED 0.28
Compound (SMILES): CC(C)c1oc(-c2c(Cl)cccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: JKHABVUUTCGBBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.38, ALogP 6.94, HBA 6, HBD 1, PSA 98.59, QED 0.28
Compound (SMILES): CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: FKARFQGYDAKAKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 518.56, ALogP 7.12, HBA 6, HBD 1, PSA 85.45, QED 0.27
Compound (SMILES): Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OC(C)(C)C(=O)O
InChIKey: FJUBGMRHMNICPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.58, ALogP 7.43, HBA 6, HBD 1, PSA 85.45, QED 0.25
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNCC2CC2)n1
InChIKey: YICPRNFRCVOHKV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Iinhibition of CYP2D6
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 287.34, ALogP 2.79, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCCC2)c1
InChIKey: CKMRXGUDSNAKMN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR2B expressed in HEK293 cells assessed as glutamate-induced changes in intracellular calcium concentration
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.38, ALogP 3.93, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2cnccn2)c1
InChIKey: JVJRXNFULOSTER-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR2B expressed in HEK293 cells assessed as glutamate-induced changes in intracellular calcium concentration
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.34, ALogP 2.62, HBA 5, HBD 1, PSA 77, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccn2)c1
InChIKey: XEKZQVZQOZRWEJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR2B expressed in HEK293 cells assessed as glutamate-induced changes in intracellular calcium concentration
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.35, ALogP 3.22, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(c1ccccc1)c1ccccc1
InChIKey: IJIHPPHWXPHTRG-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 319.4 nM (pChEMBL 6.5)
Descriptors: MW 322.41, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)c1ccccc1
InChIKey: BDLKVZCRRROJRY-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(CCc1ccccc1)c1ccccc1
InChIKey: KZJQTCGYGSMOSC-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 350.46, ALogP 3.97, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccs1)c1ccccc1
InChIKey: FJVQALKRJDSNIH-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 342.46, ALogP 3.99, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccsc1)c1ccccc1
InChIKey: JZXJMFOSRNVGHQ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 342.46, ALogP 3.99, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: OJZRLJIPACRTSA-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 288.39, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: LIAJJEHSFRHBLC-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 302.42, ALogP 3.52, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCCCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: SRSDGJOKLMADHL-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 316.45, ALogP 3.91, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CC(C)N(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: QCTSRLYZXNHQPV-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 288.39, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)Cc1cccs1
InChIKey: CRWJHTMQXCFORB-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 356.49, ALogP 3.98, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccs1)Cc1cccs1
InChIKey: VRZIYMYSNOVVOK-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 362.52, ALogP 4.04, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCCN(Cc1cccs1)C(=O)O[C@H]1CN2CCC1CC2
InChIKey: CZTMYBUHNDAZEH-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 322.47, ALogP 3.58, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)O[C@H]2CN3CCC2CC3)cc1
InChIKey: SNNFRAGGSGAUHH-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.46, ALogP 4.23, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: DUVRCCCAGVFLMM-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 354.43, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccc(F)c1)c1cccc(F)c1
InChIKey: URDXFKMXLZZTRI-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 372.42, ALogP 4.2, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2CN3CCC2CC3)c1
InChIKey: WRQCVLFZYUVEBT-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.43, ALogP 4.65, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1
InChIKey: UXZDMXYRRQJIBJ-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 408.39, ALogP 4.48, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): Cl.O=C(Nc1ccccc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: ZUBLNWRGQSNWGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.41, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: WTZBHTVFOKQBMQ-UEWQQYQFSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.6, ALogP 5.68, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: PNWQOMABRMWDMF-LVKSKBLHSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 455.62, ALogP 6.07, HBA 2, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): O=C(CCCN1C2C3C4CC5C6C4C2C6C1(O)C53)c1ccc(F)cc1
InChIKey: HJKLOGARPBXZTP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH233930 from human D5 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.41, ALogP 2.55, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OCCc1ccccc1
InChIKey: QCBXRMVDVAHCPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 3.62, HBA 4, HBD 1, PSA 41.93, QED 0.7
Compound (SMILES): COc1ccc(C)cc1C(=O)NCCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: ZOAKYUHDXICZSY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 1.49, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc(Br)ccc3O)c3ccccc32)cc1
InChIKey: SKLOWEVLEQCOIS-QYQHSDTDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-Met using poly(glu,tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 507.34, ALogP 3.58, HBA 5, HBD 3, PSA 111.1, QED 0.46
Compound (SMILES): CCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCCN(CC)CC)ccc1C3=O
InChIKey: MVRHUUSYWROLBH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Competitive inhibition of ALK phosphorylation by Lineweaver-Burk plot analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.54, ALogP 5.42, HBA 5, HBD 0, PSA 51.91, QED 0.49
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: MCGSMQKZGMDZFT-AEDYTTQKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 461.65, ALogP 6.13, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: GDLWJBJOVTYAJR-GSEXTUOBSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 457.59, ALogP 5.52, HBA 3, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-]
InChIKey: IFLRXULRZIQGMB-YEXUYRPESA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 357.5, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1cccs1)c1ccccc1.[Br-]
InChIKey: NBAFBTBCPVIPLO-OCJYMVTRSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 467.68, ALogP 6.19, HBA 4, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cccs1)c1ccccc1.[Br-]
InChIKey: HSGQPXOPCPJENX-CCOWBORGSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.62, ALogP 5.58, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-]
InChIKey: AJWNYCANTFUYEF-ZZNGFPBBSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 467.68, ALogP 6.19, HBA 4, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-]
InChIKey: RUMIBZGNGQBYPD-DSSKCDFUSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.62, ALogP 5.58, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: DDOSKJZAVXHTNA-SUPQUVAKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.58, ALogP 5.28, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: ZEKWXBFSCSXDLQ-NRMJQQDLSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 421.61, ALogP 5.67, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: FHESLQGDLROIOJ-SSVLGJNASA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.63, ALogP 5.73, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: JZCRAMPGFZJPOE-ZZNGFPBBSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.58, ALogP 5.12, HBA 3, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1.[Br-]
InChIKey: QKWOYWROMVNAEX-QKIIOBKNSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 523.62, ALogP 6.8, HBA 2, HBD 0, PSA 29.54, QED 0.24
Compound (SMILES): Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1.[Br-]
InChIKey: QNJLKXCSRKQDKU-JQXPCOHGSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 525.59, ALogP 6.24, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1.[Br-]
InChIKey: CAKRLTNLKHYGIV-DFXIHDQSSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 529.55, ALogP 6.07, HBA 3, HBD 0, PSA 38.77, QED 0.2
Compound (SMILES): c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1
InChIKey: WEWPMAKQEUSKPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Modulation of TRPV1 (unknown origin) by fluorometric imaging plate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 340.47, ALogP 5.41, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): CC1(C)c2cc(N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: YKKQUJHYJQWYHQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT activity by TR-FRET assay
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.52, ALogP 3.43, HBA 5, HBD 1, PSA 72.36, QED 0.68
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N1CCCNCC1)c(C)n2S(=O)(=O)c1ccc(OC)c(C)c1C
InChIKey: PNQGELHLYTXMRZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.61, ALogP 3.26, HBA 7, HBD 1, PSA 89.87, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIKey: BSOQXXWZTUDTEL-QAQREVAFSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 (unknown origin)
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 492.48, ALogP -4.33, HBA 10, HBD 8, PSA 246.84, QED 0.13
Compound (SMILES): CC1CC(=O)NN=C1c1c(C(C)C)nn2ccccc12
InChIKey: FBMGIJYUJOIVIO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 270.34, ALogP 2.32, HBA 4, HBD 1, PSA 58.76, QED 0.91
Compound (SMILES): CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccccn1
InChIKey: MVJVDYKYYNCJKS-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 377.45, ALogP 3.29, HBA 6, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1C1Cc2ccccc2C1
InChIKey: AISQZZOMEDBDQL-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 416.53, ALogP 4.11, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2c3cc(Br)ccc3nc(SCC#N)n2n1
InChIKey: ZACOROICAKOFAL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5a
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 334.2, ALogP 2.96, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: JXDBAMPVBYMQEE-XGGVPNMNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 631.11, ALogP 2.26, HBA 10, HBD 1, PSA 138.81, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: UXLBCGXDZQCSQS-IADCTJSHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 615.11, ALogP 3.29, HBA 9, HBD 0, PSA 118.58, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cnccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: RPCBSKXAEBFLCT-BDOPKQKUSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 631.11, ALogP 2.26, HBA 10, HBD 1, PSA 138.81, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3nccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: XSVCEDLKELNLBS-SSVXIMEWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 632.1, ALogP 1.66, HBA 11, HBD 1, PSA 151.7, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cnc(OC)nc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: LGZSJWGVSJWHSN-HHCKTEBMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 662.12, ALogP 1.67, HBA 12, HBD 1, PSA 160.93, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCCC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: RIEZNJOLFDSQNS-YTWZBVJHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 697.25, ALogP 4.49, HBA 9, HBD 0, PSA 108.93, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCCC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: BJPPSTZIMCILME-NHZFLZHXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 667.23, ALogP 4.48, HBA 8, HBD 0, PSA 99.7, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccc(CN4CCN(C)CC4)cc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)cc1
InChIKey: UGAUVYQFLMYIQP-ZJJOJAIXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 696.27, ALogP 3.64, HBA 9, HBD 0, PSA 102.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: OSJMAQIACACGDU-WHMAPKLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of radiolabeled oxytocin from human oxytocin receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 697.25, ALogP 4.49, HBA 9, HBD 0, PSA 108.93, QED 0.3