lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ncn2c1C1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.55
Compound (SMILES): CCOC(=O)c1ncn2c3ccc(C#C[Si](C)(C)C)cc3c(=O)n(C)c12
InChIKey: LCCYGVBXMXVHRW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.48
Compound (SMILES): Cn1c(=O)c2cc(C#C[Si](C)(C)C)ccc2n2cnc(C(=O)OC(C)(C)C)c12
InChIKey: ZHNHRBPYLNHOJB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.54
Compound (SMILES): Cc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: DLOPLEOQMLMFQP-HZCBDIJESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.65, ALogP 5.26, HBA 7, HBD 2, PSA 104.62, QED 0.37
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: GVSOLJFUJAQHMA-MEMLXQNLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.62, ALogP 4.95, HBA 7, HBD 2, PSA 104.62, QED 0.4
Compound (SMILES): CCn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: HVJMPKXFPBQKBK-HZCBDIJESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 500.65, ALogP 5.43, HBA 7, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: ISQMRAVNYHYMRP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 467.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): COc1ccc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCC3)c2c1
InChIKey: FSPOQBZJWMWXHN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 423.61, ALogP 4.84, HBA 6, HBD 1, PSA 53.52, QED 0.69
Compound (SMILES): COc1ccc2c(NC3CCCCCC3)nc(N3CCC(N4CCCC4)CC3)nc2c1
InChIKey: DZSXOSFSUGNQQK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.61, ALogP 4.84, HBA 6, HBD 1, PSA 53.52, QED 0.69
Compound (SMILES): c1ccc2c(NC3CCCCCC3)nc(N3CCC(N4CCCC4)CC3)nc2c1
InChIKey: YMTWKVMKEKTPAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.58, ALogP 4.83, HBA 5, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): O=C1/C(=c2\c3ccccc3n3c(=O)c4ccccc4nc23)Nc2ccccc21
InChIKey: DXENDDMPDZMHSQ-VXPUYCOJSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.38, ALogP 3.14, HBA 5, HBD 1, PSA 63.47, QED 0.46
Compound (SMILES): CC(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: JBSJLJAZOOMRJT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 548.61, ALogP 6.45, HBA 5, HBD 2, PSA 73.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: UBUCIIFBJIRGAF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 562.64, ALogP 6.62, HBA 5, HBD 2, PSA 73.07, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)c(C)c1
InChIKey: OQKLDGSKMFCEHK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.66, ALogP 5.59, HBA 5, HBD 3, PSA 75.97, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: LMDJCZQDFNSVLY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.68, ALogP 6.39, HBA 4, HBD 3, PSA 66.74, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CC2)cn1
InChIKey: UOHNZPHAELANCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 406.53, ALogP 4.31, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(C)=O)ccc3n2CC2CC2)cc1
InChIKey: JBATWCPALJLYTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.46, ALogP 4.39, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(C)=O)ccc3n2CC2CC2)cc1
InChIKey: KELZVQBRJRABQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 377.49, ALogP 4.42, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC)ccc3n2CC2CC2)cc1
InChIKey: GNVSRVYLFPLWQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4342 nM (pChEMBL 5.360000133514404)
Descriptors: MW 335.45, ALogP 4.48, HBA 4, HBD 1, PSA 39.08, QED 0.69
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)CC(C)C)ccc3n2CC2CC2)cc1
InChIKey: SZQFSERSAVXUGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.57, ALogP 5.44, HBA 4, HBD 0, PSA 47.36, QED 0.46
Compound (SMILES): Nc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: DTVBJIVUGSOZDZ-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): CCCCC(N)P(=O)(O)C(=S)NCCc1ccccc1
InChIKey: FSCRTGDGSQBSGH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.39, ALogP 2.85, HBA 3, HBD 3, PSA 75.35, QED 0.51
Compound (SMILES): CCCCC(N)P(=O)(O)C(=S)NCc1ccc(OC)cc1
InChIKey: AWYUNDXPHXMVGE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.39, ALogP 2.82, HBA 4, HBD 3, PSA 84.58, QED 0.5
Compound (SMILES): CCCCCCNC(=S)P(=O)(O)C(N)CC(C)C
InChIKey: JLCJNQMIXWKBBD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.4, ALogP 3.04, HBA 3, HBD 3, PSA 75.35, QED 0.35
Compound (SMILES): CNC(=S)P(=O)(O)C(N)CC(C)C
InChIKey: ROMJOZNQTROLIJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 224.27, ALogP 1.09, HBA 3, HBD 3, PSA 75.35, QED 0.49
Compound (SMILES): COc1ccc(CNC(=S)P(=O)(O)C(N)CCc2ccccc2)cc1
InChIKey: BJGMBDNUDGJYDR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.43, ALogP 3.26, HBA 4, HBD 3, PSA 84.58, QED 0.48
Compound (SMILES): CSC1SC(C(=O)c2ccc(Cl)cc2)C2CC(C)(C)CC(=O)C12
InChIKey: OGPGSYNCKSLJOF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 368.95, ALogP 4.95, HBA 4, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CSC1SC(C(=O)c2ccc(Cl)cc2)C2CCCC(=O)C12
InChIKey: MWAUZLNCUAEKNR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.9, ALogP 4.31, HBA 4, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CSC1SC(C(=O)c2cccc([N+](=O)[O-])c2)C2CC(C)(C)CC(=O)C12
InChIKey: LNPLHXQOMCAECE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.2, HBA 6, HBD 0, PSA 77.28, QED 0.44
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)s2)n1
InChIKey: UFAAMQPUYKMGBY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.93, ALogP 4.38, HBA 6, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): CCCn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: ATKCXBVEXXGWNY-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.68, ALogP 5.82, HBA 7, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2nc3ccccc3n2C2CCCC2)CC1
InChIKey: NIFVYFXGLDPSMC-RQNOJGIXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 540.72, ALogP 6.53, HBA 7, HBD 2, PSA 104.62, QED 0.28
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2nc3ccccc3n2-c2ccccc2)CC1
InChIKey: GPAODLDAHNOFFE-SOAUALDESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 548.7, ALogP 6.4, HBA 7, HBD 2, PSA 104.62, QED 0.24
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: FXJJYZOPMRBMIK-MCZWQBSQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 562.72, ALogP 6.46, HBA 7, HBD 2, PSA 104.62, QED 0.22
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@@H](C(C)(C)C)CC2)nc2ccccc21
InChIKey: GVSOLJFUJAQHMA-OYRHEFFESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 486.62, ALogP 4.95, HBA 7, HBD 2, PSA 104.62, QED 0.4
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2nnn[nH]2)cc1)c1nc2ccccc2n1C
InChIKey: HICHUGDCCSQDOA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.4, ALogP 1.98, HBA 7, HBD 2, PSA 104.62, QED 0.56
Compound (SMILES): CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C
InChIKey: DUIYWCMQVXJTIP-ZEIJEAITSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 494.74, ALogP 4.54, HBA 6, HBD 4, PSA 90.15, QED 0.33
Compound (SMILES): COc1cc2nc(C3CCN(C4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: VNWQKNOMXMZJHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 466.67, ALogP 6.29, HBA 6, HBD 1, PSA 59.51, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: QGMAGELKPVCCBR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 480.62, ALogP 5.02, HBA 4, HBD 3, PSA 83.81, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: CLQLJTQBIWNDOX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 508.63, ALogP 4.38, HBA 5, HBD 3, PSA 100.88, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIKey: NIHOPCQBRMVPHG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.47, ALogP 4.2, HBA 4, HBD 0, PSA 30.29, QED 0.7
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)c4cccs4)ccc3n2CC2CC2)cc1
InChIKey: GSVIYFPRZFISQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.59, ALogP 5.77, HBA 5, HBD 0, PSA 47.36, QED 0.35
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)N(C)C)ccc3n2CC2CC2)cc1
InChIKey: FLQBXYKSPXEKRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 406.53, ALogP 4.55, HBA 4, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)N(CC)CC)ccc3n2CC2CC2)cc1
InChIKey: HBNYOCFTGWIISU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 434.58, ALogP 5.33, HBA 4, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)NC(C)C)ccc3n2CC2CC2)cc1
InChIKey: NLFLRMAYNFDYHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 420.56, ALogP 4.99, HBA 4, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): CC(=O)Cc1cc(O)cc2oc(C)cc(=O)c12
InChIKey: YMCXDPKFRCHLPK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortex membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.24, ALogP 1.94, HBA 4, HBD 1, PSA 67.51, QED 0.86
Compound (SMILES): NC(=O)c1cnc(NCCc2cc(Cl)c(O)c(Cl)c2)nc1NCc1ccccc1
InChIKey: XMLMYYOGDSMUCF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.31, ALogP 3.85, HBA 6, HBD 4, PSA 113.16, QED 0.43
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(CCO)cc2)nc1NCc1ccccc1
InChIKey: JFBUVHYRIACKNM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 363.42, ALogP 2.47, HBA 6, HBD 4, PSA 113.16, QED 0.49
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(CCCO)cc2)nc1NCc1ccccc1
InChIKey: JDMXTNNBTFMEAM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.45, ALogP 2.86, HBA 6, HBD 4, PSA 113.16, QED 0.46
Compound (SMILES): Nc1c(C(=O)c2ccc(Cl)cc2)sc2ccccc12
InChIKey: SOYRXCGRSSKEAM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.77, ALogP 4.37, HBA 3, HBD 1, PSA 43.09, QED 0.71
Compound (SMILES): Cc1nn(Cc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(C)c1Br
InChIKey: BDLSZVUMZCCCHF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-4513 from GABAA alpha-1-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.27, ALogP 4.34, HBA 6, HBD 0, PSA 73.85, QED 0.49
Compound (SMILES): CCOCc1ncn2c3ccc(Cl)cc3c(=O)n(C)c12
InChIKey: FYBWPCCAELGEHR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 291.74, ALogP 2.38, HBA 5, HBD 0, PSA 48.53, QED 0.74
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIKey: PQWFMLLNMPZMAX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 480.58, ALogP 4.97, HBA 7, HBD 2, PSA 104.62, QED 0.36
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)c2ccc(C3CCCCC3)cc2)nc2ccccc21
InChIKey: VSANTXVSKFKREH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.61, ALogP 5.72, HBA 7, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(O)ccc21
InChIKey: WSASXNBCJQZQMK-MXVIHJGJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.62, ALogP 4.66, HBA 8, HBD 3, PSA 124.85, QED 0.35
Compound (SMILES): CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C
InChIKey: DUIYWCMQVXJTIP-XXAWZNHHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 494.74, ALogP 4.54, HBA 6, HBD 4, PSA 90.15, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
InChIKey: IFRHRAPSJRMCTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 508.63, ALogP 4.38, HBA 5, HBD 3, PSA 100.88, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1
InChIKey: GCTTXJNUVGNBBQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 458.57, ALogP 3.23, HBA 5, HBD 3, PSA 100.88, QED 0.44
Compound (SMILES): CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: YJBAGQATRBRFBC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor by competition binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 486.62, ALogP 3.72, HBA 6, HBD 2, PSA 90.02, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1
InChIKey: NZVPBUFTQQUWAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.6, ALogP 5.48, HBA 4, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN(C)C)cc1
InChIKey: ROXBNNWLTLUZPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.57, ALogP 4.07, HBA 5, HBD 0, PSA 50.6, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2
InChIKey: VARHXCYGZKSOOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.21, ALogP 1.34, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: JYXQZWJZHPOXSH-HTXNQAPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 389.5, ALogP 4.06, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COC(=O)[C@]12COCC[C@@H]3[C@H](c4c1[nH]c1ccccc41)N(C)CC[C@@H]32
InChIKey: ITRBOGBMPGNZBO-AJRGADBESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 28510 nM (pChEMBL 4.539999961853027)
Descriptors: MW 340.42, ALogP 2.62, HBA 4, HBD 1, PSA 54.56, QED 0.81
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCC(O)C3)cc2)nc1NCc1ccccc1
InChIKey: XPFHFGPSTXPYCX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.47, ALogP 2.5, HBA 7, HBD 4, PSA 116.4, QED 0.48
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCC(O)CC3)cc2)nc1NCc1ccccc1
InChIKey: ZNGBJFKIAYXGNA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.5, ALogP 2.89, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCCC3)cc2)nc1NCc1ccccc1
InChIKey: GVJOMUQXPIMIQI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.48, ALogP 3.53, HBA 6, HBD 3, PSA 96.17, QED 0.57
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCCCC3)cc2)nc1NCc1ccccc1
InChIKey: RVPIGKDPXAQVSI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.5, ALogP 3.92, HBA 6, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): Cn1c(=O)c2cc(Cl)ccc2n2cnc(CCl)c12
InChIKey: IVNZVVINRJLGRR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.13, ALogP 2.58, HBA 4, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): Cn1c(=O)c2cc(Cl)ccc2n2cnc(C(=O)OC(C)(C)C)c12
InChIKey: OVFRNPXWYQUNHR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 333.78, ALogP 2.79, HBA 6, HBD 0, PSA 65.6, QED 0.64
Compound (SMILES): Cn1c(=O)c2cc(Cl)ccc2n2cnc(C(=O)OCC3CC3)c12
InChIKey: JKCPXTTYNRGYQQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 331.76, ALogP 2.41, HBA 6, HBD 0, PSA 65.6, QED 0.69
Compound (SMILES): CC(=O)c1ncn2c3ccc(Cl)cc3c(=O)n(C)c12
InChIKey: ZZRJCUKLHRXQOS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 275.7, ALogP 2.04, HBA 5, HBD 0, PSA 56.37, QED 0.64
Compound (SMILES): CCCCC(=O)c1ncn2c3ccc(Cl)cc3c(=O)n(C)c12
InChIKey: PNHVIUAPSLKFKQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 317.78, ALogP 3.21, HBA 5, HBD 0, PSA 56.37, QED 0.69
Compound (SMILES): Cn1c(=O)c2cc(Cl)ccc2n2cnc(CO)c12
InChIKey: KGVJKQUOKHIJJH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 263.68, ALogP 1.33, HBA 5, HBD 1, PSA 59.53, QED 0.72
Compound (SMILES): CCc1ncn2c3ccc(Cl)cc3c(=O)n(C)c12
InChIKey: VIZDSLSEFNMSIJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 261.71, ALogP 2.4, HBA 4, HBD 0, PSA 39.3, QED 0.67
Compound (SMILES): COc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: QXZDLLBFWVISIF-MEMLXQNLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.65, ALogP 4.96, HBA 8, HBD 2, PSA 113.85, QED 0.36
Compound (SMILES): CCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: UGNLDDCLOPBPBY-HZCBDIJESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.68, ALogP 5.35, HBA 8, HBD 2, PSA 113.85, QED 0.32
Compound (SMILES): CCCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: XZWARNFFTTZXAA-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.7, ALogP 5.74, HBA 8, HBD 2, PSA 113.85, QED 0.28
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OC3CCCC3)ccc21
InChIKey: JODMSXNYADHQBE-RQNOJGIXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.74, ALogP 6.27, HBA 8, HBD 2, PSA 113.85, QED 0.26
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OCC3CCCC3)ccc21
InChIKey: KJIBSXNERLKBDV-DIVCQZSQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.77, ALogP 6.52, HBA 8, HBD 2, PSA 113.85, QED 0.23
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OCc3ccccc3)ccc21
InChIKey: CWPADRJBQLPUCB-MCZWQBSQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 592.75, ALogP 6.53, HBA 8, HBD 2, PSA 113.85, QED 0.2
Compound (SMILES): CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCC[C@]12C
InChIKey: PIRFBNFXEQEXIT-CBJZMLNOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 476.72, ALogP 5.08, HBA 5, HBD 4, PSA 80.92, QED 0.37
Compound (SMILES): N=C(N)NCCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(NC(=O)C3CCN(C(=N)N)CC3)ccc21
InChIKey: LNFFAWJXUOAUHO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 570.7, ALogP 2.51, HBA 5, HBD 8, PSA 193.93, QED 0.08
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIKey: RXWNCPJZOCPEPQ-NVWDDTSBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): Cc1nn(-c2ncccc2Cl)cc1CN1CCC2(CC1)OCc1ccccc12
InChIKey: WCFLEQVQRJVHDH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 394.91, ALogP 4.25, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: PBXZYLMZCIWSJI-CZIZESTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 403.53, ALogP 4.45, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc2n1CC/C2=C\c1ccc(OCCN2CCCCC2)cc1
InChIKey: NWZBAOLXTYKHBF-CZIZESTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.51, ALogP 4.21, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): O=c1c2ccccc2nc2n1CC/C2=C\c1ccc(OCCCN2CCCCC2)cc1
InChIKey: BNFGDCACLFCEOP-XUTLUUPISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.54, ALogP 4.6, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(CC2CCn3c2nc2ccccc2c3=O)cc1
InChIKey: BOPZUSPNSRLAPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.52, ALogP 3.85, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(C)cc3)cc1OC2(C)C
InChIKey: MOBRNYCBEKVFQX-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 376.54, ALogP 6.64, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): CCOc1cc(/C=N/NC(N)=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIKey: XTENLSMPGQKYON-NUGSKGIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 528.2, ALogP 3.94, HBA 5, HBD 3, PSA 115.04, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1
InChIKey: GDAUEJFGAQIIKN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 417.52, ALogP 2.68, HBA 7, HBD 3, PSA 99.41, QED 0.54
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NCc1ccccc1
InChIKey: RHKYFPVRIFLNNX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.49, ALogP 2.34, HBA 7, HBD 4, PSA 108.2, QED 0.48
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1
InChIKey: LVJOMAMBAGJNSV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 404.47, ALogP 2.77, HBA 7, HBD 3, PSA 105.4, QED 0.56
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1
InChIKey: SAIDBURXYHDRLJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.53, ALogP 3.74, HBA 6, HBD 3, PSA 96.17, QED 0.54
Compound (SMILES): CCCCCc1ncn2c3ccc(Cl)cc3c(=O)n(C)c12
InChIKey: CBHUPXYZTQWYGV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 303.79, ALogP 3.57, HBA 4, HBD 0, PSA 39.3, QED 0.69
Compound (SMILES): CN1CC2C(C(=O)OC(C)(C)C)=NCN2c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: BBSNJCBFCWNPBH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABAA alpha-3-beta-3-gamma-2 receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 411.58
Compound (SMILES): C#Cc1ccc2c(c1)c(=O)n(C)c1c(C(=O)OCC)ncn21
InChIKey: QOICRVBHAUSMFA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABAA alpha-3-beta-3-gamma-2 receptor
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.3, ALogP 1.34, HBA 6, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): COc1ccc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2c1
InChIKey: ITADOTUWBBIWST-MEMLXQNLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.65, ALogP 4.96, HBA 8, HBD 2, PSA 113.85, QED 0.36
Compound (SMILES): CCCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2c1
InChIKey: SCWXJXQSCXJQET-YHBQERECSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 544.7, ALogP 5.74, HBA 8, HBD 2, PSA 113.85, QED 0.28
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(F)ccc21
InChIKey: ZLPYRVBEOUJHQC-XUTJKUGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.61, ALogP 5.09, HBA 7, HBD 2, PSA 104.62, QED 0.38
Compound (SMILES): CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)CCC[C@]12C
InChIKey: PIRFBNFXEQEXIT-HWMLAENSSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 476.72, ALogP 5.08, HBA 5, HBD 4, PSA 80.92, QED 0.37
Compound (SMILES): CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@]12C
InChIKey: QTIVANCGWUMBSQ-QBDGUPSOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Increase in mouse VDR-mediated transcriptional activity in african green monkey COS7 cells after 24 hrs by luciferase assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 464.71, ALogP 4.92, HBA 5, HBD 4, PSA 80.92, QED 0.4
Compound (SMILES): N=C(N)NCCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(NC(=O)CNC(=N)N)ccc21
InChIKey: ZXBHUQJCXZWNQY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.61, ALogP 1.39, HBA 5, HBD 9, PSA 202.72, QED 0.08
Compound (SMILES): N=C(N)NCCCn1c(C(=O)Nc2cccc3ccccc23)cc2cc(NC(=O)Cc3ccc(O)cc3)ccc21
InChIKey: INXAOUGHOPVDMG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 534.62, ALogP 4.81, HBA 5, HBD 6, PSA 145.26, QED 0.09
Compound (SMILES): CCC(C)C(=O)C1=C(O)[C@@](C)(CC=C(C)C)C(=O)[C@@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O
InChIKey: KSRRLFUYYFYAAH-YOSVQTMISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 460.61, ALogP 4.24, HBA 6, HBD 3, PSA 111.9, QED 0.32
Compound (SMILES): CCC(C)C(=O)C1=C(O)[C@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C(=O)[C@](C)(CC=C(C)C)C1=O
InChIKey: QCZFZWDBZKCYMB-YOSVQTMISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 460.61, ALogP 4.24, HBA 6, HBD 3, PSA 111.9, QED 0.32
Compound (SMILES): Cc1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1
InChIKey: SLRRKIAIUARVQX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.49, ALogP 3.91, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)NC2=O)cc1
InChIKey: AILGRWSIRAPLCJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 313.4, ALogP 3.49, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(O)C2=O)cc1
InChIKey: OJSZXJGYUVZRNU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.84, QED 0.49
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: RLLSCGRLMPJHDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.59, ALogP 5.55, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CC2)cc1
InChIKey: DNLUXEPSRJHLRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 405.54, ALogP 4.92, HBA 4, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CCN(CC)CCCOc1ccc(CC2CCn3c2nc2ccccc2c3=O)cc1
InChIKey: JFLLGMOAKXBLQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.54, ALogP 4.24, HBA 5, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCN2CCCCC2)cc1
InChIKey: VSHZTCRSNWRICE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.53, ALogP 3.99, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: CMEVQXVSXFVNFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 417.55, ALogP 4.38, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(C)c3)cc1OC2(C)C
InChIKey: TYEMPRZXIMIZIA-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 376.54, ALogP 6.64, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccccc3C)cc1OC2(C)C
InChIKey: QNFSJEOLAMIHHY-TZIWHRDSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 10.65 nM (pChEMBL 7.96999979019165)
Descriptors: MW 376.54, ALogP 6.64, HBA 2, HBD 1, PSA 29.46, QED 0.6
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cc(C)cc(C)c3)cc1OC2(C)C
InChIKey: OWIJKSMNUUFXND-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 390.57, ALogP 6.95, HBA 2, HBD 1, PSA 29.46, QED 0.56