lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CCCCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1
InChIKey: ONDNLGZOUHBSOF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 503.65, ALogP 3, HBA 7, HBD 1, PSA 79.7, QED 0.41
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: LCFFBPYMODXLDG-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.55, ALogP 4.72, HBA 6, HBD 0, PSA 62.96, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N3CCCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: UQQSXPCXIFVWLI-ORQKMDSUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 487.58, ALogP 5.11, HBA 6, HBD 0, PSA 62.96, QED 0.47
Compound (SMILES): COc1cc(/C=C2\N=C(NCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IUKNHXHAYIPWCO-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: GPILJWGVEGGWAL-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.54, ALogP 3.86, HBA 7, HBD 1, PSA 80.98, QED 0.39
Compound (SMILES): COc1cc(O)cc2occ(-c3cc(O)c(O)c(CC=C(C)C)c3)c(=O)c12
InChIKey: PYVPKOSKOWDDSV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.47
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCCCCCC2)C1
InChIKey: OCEVNHQNAKJXNR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.45, ALogP 3.4, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: IGNXNXOPDFAXJY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.44, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CCCCCC1=NN(C(=O)NC2CCCCC2)CC1c1ccccc1
InChIKey: PAIPVKUHPWZZHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.5, ALogP 5.06, HBA 2, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): CCCCCC1=NN(C(=O)NC2CCCCCC2)CC1c1ccccc1
InChIKey: DFIHCADLCKNLLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.53, ALogP 5.45, HBA 2, HBD 1, PSA 44.7, QED 0.53
Compound (SMILES): CCCCCC1=NN(C(=O)NC2CCCCCCC2)CC1c1ccccc1
InChIKey: ZZXRSBQQNVJSCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.55, ALogP 5.84, HBA 2, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): CCCCCC1=NN(C(=O)NC2CCCc3ccccc32)CC1c1ccccc1
InChIKey: LMFAKRXLXDUOSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.54, ALogP 5.81, HBA 2, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CCCCCC1=NN(C(=O)Nc2ccccc2C(F)(F)F)CC1c1ccccc1
InChIKey: DHKBUQJFWQNVSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.45, ALogP 6.27, HBA 2, HBD 1, PSA 44.7, QED 0.57
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(C34CNCC3C4)cc2)cc1
InChIKey: SJJCRPJMKKRQSW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.49, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Fc1ccccc1N1CCN(CCCCNc2ccccn2)CC1
InChIKey: VASIIKBBVSZUHT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 328.43, ALogP 3.24, HBA 4, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNc2ccccn2)CC1
InChIKey: XRDZUZLOELIAOU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 324.47, ALogP 3.4, HBA 4, HBD 1, PSA 31.4, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1C
InChIKey: KAPVOFHRIOYFQH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.5, ALogP 3.71, HBA 4, HBD 1, PSA 31.4, QED 0.78
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1Cl
InChIKey: KFOXMHFDNRTETJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): Cc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1
InChIKey: HGMVYZHMEDMYHJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.48, ALogP 6.25, HBA 3, HBD 0, PSA 45.91, QED 0.4
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: BUHIJXWAPNJKFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.45, ALogP 6.54, HBA 4, HBD 0, PSA 55.14, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: FMDFPSUREAEZOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.48, ALogP 5.49, HBA 5, HBD 0, PSA 65.49, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: GKHODUKSOBLBHU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.43, ALogP 5.71, HBA 4, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cccc(-c2csc(-c3ncc[nH]3)n2)c1
InChIKey: HWRMYPUFBYOFPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 387.39, ALogP 5.77, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCNCC3)cc2c1=O)NCC1CC1
InChIKey: YMFZWHPPFHPHFO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 475.59, ALogP 2.26, HBA 7, HBD 2, PSA 88.49, QED 0.44
Compound (SMILES): CNCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: GODROWZWKNTCQM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 420.51, ALogP 2.58, HBA 6, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): CCN(CC)CCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: UZEYHMNGZATXAP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 462.59, ALogP 3.7, HBA 6, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCCCC3)cc2c1=O)NCC1CC1
InChIKey: VHWOUBBSAQAJCE-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.61, ALogP 3.84, HBA 6, HBD 1, PSA 76.46, QED 0.45
Compound (SMILES): COc1cc(/C=C2\N=C(NCCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZZMYPJKNXXKMQ-FPJJECCMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.38
Compound (SMILES): COCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: HAOZYCZGGXDUON-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.57, ALogP 4.25, HBA 7, HBD 1, PSA 80.98, QED 0.36
Compound (SMILES): COc1cc(/C=C2\NC(=O)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: DQPRQEYWAYIBFI-SMLKNPDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 3502 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: HWSBKMRAUMWKMJ-SMLKNPDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 419.46, ALogP 3.59, HBA 6, HBD 1, PSA 85.74, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(Cl)cc3)CC2)c1
InChIKey: FGDJVYHIWKDZEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.06, ALogP 6.32, HBA 5, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3cccc(Cl)c3)CC2)c1
InChIKey: AKSZOVIZULWYMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 502.06, ALogP 6.32, HBA 5, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccccc3)CC2)c1
InChIKey: KQIUBTAVIPAELX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.62, ALogP 5.67, HBA 5, HBD 2, PSA 62.19, QED 0.33
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3cccnc3)cc(OC)c21
InChIKey: OHAYNKSQLXIYQG-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.43, ALogP 6.23, HBA 5, HBD 0, PSA 49.17, QED 0.29
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3cccnc3OC)cc(OC)c21
InChIKey: NIQSGWJDOXIURI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.56, ALogP 6.49, HBA 6, HBD 0, PSA 58.4, QED 0.26
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3cccnc3SC)cc(OC)c21
InChIKey: HNXCBYBLDPXLMN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.53, ALogP 6.95, HBA 6, HBD 0, PSA 49.17, QED 0.22
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3cccnc3SC)cc(OC)c21
InChIKey: XJIQNOQRLZSHST-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 529.63, ALogP 7.21, HBA 6, HBD 0, PSA 49.17, QED 0.21
Compound (SMILES): CCCCCC1=NN(C(=O)c2cccc3ccccc23)CC1c1ccccc1
InChIKey: PTPBPHTVPYIIMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 370.5, ALogP 6.02, HBA 2, HBD 0, PSA 32.67, QED 0.49
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)C(C)(C)C1c1ccccc1
InChIKey: YXUKUJWZXCOFBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.56, ALogP 6.06, HBA 2, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1
InChIKey: AMDRAFDQLSKJMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.5, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nccc3ccccc23)CC1
InChIKey: GVOWTPVTYQMHDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.53, ALogP 4.26, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1Cl
InChIKey: DPAGUJADGMJVKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1
InChIKey: KFWSEMIBLPIBOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 428.5, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CC(C)(O)CCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: KDAUXYRYNLBXOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.52, ALogP 6.79, HBA 4, HBD 1, PSA 51.58, QED 0.3
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: UOKIJOWYTBNPIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as probe
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458, ALogP 4.47, HBA 6, HBD 1, PSA 59.75, QED 0.46
Compound (SMILES): Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1
InChIKey: XGJTUORNDQJFHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.41, ALogP 2.59, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)[nH]c4cc(F)c(C)cc43)CC2)CC1
InChIKey: PXORDJUYHQIUMZ-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 403.54, ALogP 4.54, HBA 4, HBD 1, PSA 50.26, QED 0.8
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCCC3)cc2c1=O)NCC1CC1
InChIKey: PDULSSBWYCYOPB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.58, ALogP 3.45, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCCCCC3)cc2c1=O)NCC1CC1
InChIKey: YREYEYHEYWEJAE-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 488.63, ALogP 4.23, HBA 6, HBD 1, PSA 76.46, QED 0.43
Compound (SMILES): COC1CCN(CCCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1
InChIKey: NKTVDQCCLDNZCS-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 504.63, ALogP 3.47, HBA 7, HBD 1, PSA 85.69, QED 0.4
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCC(O)CC3)cc2c1=O)NCC1CC1
InChIKey: FSYKPCHOXALIGE-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.6, ALogP 2.82, HBA 7, HBD 2, PSA 96.69, QED 0.42
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1
InChIKey: SDPVRVXJUYISFJ-CTPANLQCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 447.51, ALogP 4.24, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(NCC3CC3)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KVCWAGMVKMTMTD-OMMIQNFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.55, ALogP 4.63, HBA 6, HBD 1, PSA 71.75, QED 0.51
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1
InChIKey: NPOTZKGVJBZEPV-JVMBGAFUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.57, ALogP 5.02, HBA 6, HBD 1, PSA 71.75, QED 0.37
Compound (SMILES): COc1cc(/C=C2\N=C(NCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IUKNHXHAYIPWCO-CTPANLQCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.51, ALogP 3.21, HBA 7, HBD 2, PSA 91.98, QED 0.53
Compound (SMILES): COc1ccc(-n2c(NCCCN3CCC(c4cccc(NC(C)=O)c4)CC3)nc3ccccc32)cc1
InChIKey: HBKLTELQROWYAV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.64, ALogP 5.67, HBA 6, HBD 2, PSA 71.42, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(C#N)cc3)CC2)c1
InChIKey: SVOXHJPACOJUKA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.63, ALogP 5.54, HBA 6, HBD 2, PSA 85.98, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(C)cc3)CC2)c1
InChIKey: RHBVLGNNZHBQPC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 481.64, ALogP 5.97, HBA 5, HBD 2, PSA 62.19, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: YGPADRJXSMDGIT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.61, ALogP 5.8, HBA 5, HBD 2, PSA 62.19, QED 0.31
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3cccnc3[S+](C)[O-])cc(OC)c21
InChIKey: STKOFLRHQQCLDD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 545.63, ALogP 6.22, HBA 6, HBD 0, PSA 72.23, QED 0.23
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3nccs3)cc(OC)c21
InChIKey: VEYQAEVXEWZTSO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 489.56, ALogP 6.55, HBA 6, HBD 0, PSA 49.17, QED 0.28
Compound (SMILES): Cn1c(/C=C/C(=O)CCc2ccccc2)cc2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: KZYWRUBRYYIVAN-ZZLVVCKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.935 nM (pChEMBL 9.029999732971191)
Descriptors: MW 536.67, ALogP 4.64, HBA 6, HBD 2, PSA 74.93, QED 0.43
Compound (SMILES): Cn1c(/C=C/C(=O)Cc2ccccc2)cc2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: PNVAUVMLVVGKGB-HDEQETDDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 522.65, ALogP 4.25, HBA 6, HBD 2, PSA 74.93, QED 0.47
Compound (SMILES): CCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(C)(C)C1c1ccccc1
InChIKey: BTHUUYVJKCBODB-CUFOWWEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 409.62, ALogP 6.34, HBA 2, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): CCCCCN1N=C(C(=O)NC2C3CC4CC(C3)CC2C4)CC1c1ccccc1
InChIKey: AAWYILVBJLFYNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 393.58, ALogP 4.92, HBA 3, HBD 1, PSA 44.7, QED 0.67
Compound (SMILES): CCCCCN1N=C(C(=O)NC(C)(C)c2ccc(F)cc2)CC1c1ccccc1
InChIKey: SAGNQDHNPWPPAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.52, ALogP 5.17, HBA 3, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIKey: CTCQFXBTKYCYGJ-NIYUQJHVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 395.59, ALogP 5.31, HBA 3, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): Fc1ccccc1N1CCN(CCCCNc2ccc(-c3ccccc3)cn2)CC1
InChIKey: AUOXZICNYGBVPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 404.53, ALogP 4.9, HBA 4, HBD 1, PSA 31.4, QED 0.54
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1Cl
InChIKey: WRUSBTCFXKDYJC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.43, ALogP 6.07, HBA 4, HBD 1, PSA 31.4, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1
InChIKey: UDUOGLZZYDDSKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 454.54, ALogP 5.78, HBA 4, HBD 1, PSA 31.4, QED 0.44
Compound (SMILES): Fc1ccccc1N1CCN(CCCCNc2cc(-c3ccccc3)ccn2)CC1
InChIKey: YDQYJYPAQZRPCT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.53, ALogP 4.9, HBA 4, HBD 1, PSA 31.4, QED 0.54
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: QSURXDMYUKWSGE-SAIGFBBZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 384.56, ALogP 4.48, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: CSORRUCUIASAPJ-JKIUYZKVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 370.54, ALogP 4.09, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: ZCMNJNNUKNOUAH-XYWHTSSQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 356.51, ALogP 3.7, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIKey: JUTLWWKUPLIXDQ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.48, ALogP 3.89, HBA 5, HBD 0, PSA 47.61, QED 0.84
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccccc43)CC2)CC1
InChIKey: CGXQSGGPBGLGOJ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 358.48, ALogP 3.97, HBA 5, HBD 0, PSA 47.61, QED 0.83
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: VEDIIFYRKAULFT-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.58, ALogP 2.69, HBA 7, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: RLHOWHVHHMGIKE-VQFNDLOPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.49, ALogP 3.73, HBA 4, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)c1
InChIKey: ZKZMTIDHRGLEJP-RUYXUALKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 342.48, ALogP 3.74, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: HEQPQHRIPVNCLE-AHYZWLESSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.58, ALogP 2.99, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): O=c1[nH]c(C(F)(F)F)nc2ncccc12
InChIKey: RNYZPQSAGWZVGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 215.13, ALogP 1.34, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2ncccc12
InChIKey: XCIQDWGLCGTGRZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 1.91, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)nc2ncccc12
InChIKey: KKESGEQSUPUYBP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 251.29, ALogP 2.1, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): O=c1[nH]c(CCCc2ccccc2)nc2ncccc12
InChIKey: RVRKRKSKNHGGCX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.32, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): O=c1[nH]c(CCCCc2ccccc2)nc2ncccc12
InChIKey: KGCFTSWBCFAQQI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 279.34, ALogP 2.88, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): COc1cc(/C=C2\N=C(NCCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: CZZMYPJKNXXKMQ-QLTNSANVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.54, ALogP 3.6, HBA 7, HBD 2, PSA 91.98, QED 0.38
Compound (SMILES): COc1cc(/C=C2\N=C(N)N(Cc3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KATUCNQVHONSJC-NVMNQCDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 405.43, ALogP 3.03, HBA 6, HBD 1, PSA 85.74, QED 0.66
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: DJABFSKRSPBFDM-JAIQZWGSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.49, ALogP 3.68, HBA 6, HBD 1, PSA 71.75, QED 0.6
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: LGIDSVCNVDQXNT-XKZIYDEJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.54, ALogP 4.46, HBA 6, HBD 1, PSA 71.75, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIKey: GMGCMYUGTUXMIL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.71, ALogP 5.07, HBA 7, HBD 2, PSA 96.33, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1
InChIKey: LPWQZFWAYVPRSO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.09, ALogP 6.38, HBA 5, HBD 2, PSA 62.19, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
InChIKey: MAWQRPMJZURDTA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 499.63, ALogP 5.86, HBA 5, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): Cn1c(/C=C/C(=O)c2ccccc2)cc2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: QMCFOCBLALARSQ-UPHKCQIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.467 nM (pChEMBL 9.329999923706055)
Descriptors: MW 508.62, ALogP 4.33, HBA 6, HBD 2, PSA 74.93, QED 0.4
Compound (SMILES): Cc1occc1C(=O)/C=C/c1cc2c(n1C)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: SAYAGJKLQPFHAK-WLEBWKPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 512.61, ALogP 4.23, HBA 7, HBD 2, PSA 88.07, QED 0.39
Compound (SMILES): CCCCCC(=O)/C=C/c1cc2c(n1C)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: IDIQHUHLWUXDIK-ZKERLCEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 502.66, ALogP 4.59, HBA 6, HBD 2, PSA 74.93, QED 0.41
Compound (SMILES): Cn1c(CCC(=O)CCc2ccccc2)cc2c1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: OGVWUHCMHGUMDN-XZLGBSMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.342 nM (pChEMBL 9.470000267028809)
Descriptors: MW 538.69, ALogP 4.56, HBA 6, HBD 2, PSA 74.93, QED 0.44
Compound (SMILES): CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1F
InChIKey: JCQRAJVSZJBITB-CHOSKBQSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 413.58, ALogP 5.45, HBA 3, HBD 1, PSA 44.7, QED 0.6
Compound (SMILES): O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1
InChIKey: CKFWFLPFGHSSGI-JXAWBTAJSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.46, ALogP 3.18, HBA 5, HBD 1, PSA 56.14, QED 0.83
Compound (SMILES): CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O
InChIKey: LTVDFSLWFKLJDQ-IEOSBIPESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) using pNPP as substrate by spectrophotometry
Measurement: IC50 = 35090 nM (pChEMBL 4.460000038146973)
Descriptors: MW 446.72, ALogP 7.76, HBA 3, HBD 1, PSA 54.37, QED 0.26
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3cc(-c4ccccc4)ccn3)CC2)c1Cl
InChIKey: SDZGFAGZLJLJSV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 455.43, ALogP 6.07, HBA 4, HBD 1, PSA 31.4, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3cc(-c4ccccc4)ccn3)CC2)c1
InChIKey: OLHTYSHHUSHAPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 454.54, ALogP 5.78, HBA 4, HBD 1, PSA 31.4, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ncc(-c4ccccc4)o3)CC2)c1
InChIKey: HXSZWCAHOHIEOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 444.5, ALogP 5.37, HBA 5, HBD 1, PSA 44.54, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3nc(-c4ccccc4)cs3)CC2)c1
InChIKey: ZZWMQJQCXDWUTD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2431 nM (pChEMBL 5.610000133514404)
Descriptors: MW 460.57, ALogP 5.84, HBA 5, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4cc(F)c(C)cc43)CC2)CC1
InChIKey: OFKIADWOPUKZHM-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4c(F)cc(C)cc43)CC2)CC1
InChIKey: XSDXQFXBUOFSAB-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(OC)cc43)CC2)CC1
InChIKey: VBAJEBMVDLIJME-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 388.51, ALogP 3.98, HBA 6, HBD 0, PSA 56.84, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIKey: APAQNVIEKCXJMH-LBZQVFOQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 383.49, ALogP 3.84, HBA 6, HBD 0, PSA 71.4, QED 0.8
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(C)(=O)=O)cc43)CC2)CC1
InChIKey: GBZSJPUHVOXXGF-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.57, ALogP 3.37, HBA 7, HBD 0, PSA 81.75, QED 0.71
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: ZNKQZQCGGXGVRU-WAESHZATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.6, ALogP 3.38, HBA 4, HBD 2, PSA 87.9, QED 0.68
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: HEQPQHRIPVNCLE-IPRIRHEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 4197 nM (pChEMBL 5.380000114440918)
Descriptors: MW 428.58, ALogP 2.99, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1
InChIKey: ZNKQZQCGGXGVRU-AGMAZQPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 442.6, ALogP 3.38, HBA 4, HBD 2, PSA 87.9, QED 0.68
Compound (SMILES): NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: NBLFFMILGMAYPO-RUYXUALKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): O=c1[nH]c(CCCCCc2ccccc2)nc2ncccc12
InChIKey: IVZRNKGQYBIUBQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 293.37, ALogP 3.27, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=c1[nH]c(CCCCCCc2ccccc2)nc2ncccc12
InChIKey: WWIOUCLIAKKTPW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.4, ALogP 3.66, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=c1[nH]c(CCCCCCCc2ccccc2)nc2ncccc12
InChIKey: PCRBTHUWYBXLMG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 321.42, ALogP 4.05, HBA 3, HBD 1, PSA 58.64, QED 0.64