lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: IUXBXVQZXSFYEN-UGFVRHFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.52, ALogP 7.45, HBA 2, HBD 1, PSA 29.46, QED 0.32
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)Cc2ccccn2)CC1
InChIKey: DWJSUHGVVLGOCH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.41, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CN2CCN(Cc3ccccc3)CC2)CC1
InChIKey: JYKYIEPRMTUCEV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.57, ALogP 3.52, HBA 5, HBD 2, PSA 77.15, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3c(C)nc(N)nc3n([C@H]3CC[C@H](O)CC3)c2=O)cn1
InChIKey: UWJFLQXOGWCELX-HDJSIYSDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT in human BT20 cells assessed as inhibition of S473 phosphorylation
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.43, ALogP 1.92, HBA 8, HBD 2, PSA 119.81, QED 0.71
Compound (SMILES): C#CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: FEWCTUIQBCNFCH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 1.36, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)O)cc2)Cc2ccccc2)c1
InChIKey: HWCJBTBFGJPZTR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 2.75, HBA 8, HBD 1, PSA 113.56, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(N)=O)cc2)Cc2ccccc2)c1
InChIKey: AFBKWAHCXYIFKZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.62, ALogP 2.15, HBA 8, HBD 1, PSA 119.35, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ncn2)CCCCC1
InChIKey: VVWGMEIQTOBDML-FCHUYYIVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 474.6, ALogP 3.91, HBA 5, HBD 3, PSA 87.14, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1
InChIKey: PJNDAZQEJOLDIW-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 430.54, ALogP 3.95, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIKey: ZSQPHGUWLPMJKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl E505K mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.38, ALogP 3.43, HBA 6, HBD 2, PSA 107.2, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIKey: IQTSERMRWSERDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl E505K mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.4, ALogP 4.16, HBA 6, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(=O)O)c3)CC2)ncc1Br
InChIKey: ZEDAXOJVMVPUQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.4, ALogP 5.3, HBA 7, HBD 2, PSA 111.37, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(Cl)c(C(N)=O)c3)CC2)n1
InChIKey: UXRFRQBRUGBAOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.97, ALogP 4.59, HBA 7, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): OC(c1cnc(C2CCN(c3ccc(F)cc3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: HHAZUVFRIAGIHM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.37, ALogP 4.98, HBA 4, HBD 1, PSA 36.36, QED 0.7
Compound (SMILES): NC(=O)c1cccc(N2CCC(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: BGNHBXVTJSVWLA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.41, ALogP 3.94, HBA 5, HBD 2, PSA 79.45, QED 0.69
Compound (SMILES): O=C(O)c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: QBWZADRKADTWEZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 2646 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.61, ALogP 4.05, HBA 8, HBD 3, PSA 107.81, QED 0.31
Compound (SMILES): OCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1O
InChIKey: WBFTUDPFMMKOMZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 506.63, ALogP 3.55, HBA 9, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCC3)nn12
InChIKey: GULRCMUDALRRBE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 435.52, ALogP 4.52, HBA 7, HBD 0, PSA 73.14, QED 0.48
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCCC3)nn12
InChIKey: IETVRBGXAAGBAA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.55, ALogP 4.91, HBA 7, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): CCCc1c(-c2nc(N(C)C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: IQQINCDOMBDJPM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 504.59, ALogP 4.08, HBA 10, HBD 0, PSA 98.23, QED 0.33
Compound (SMILES): CCOC(=O)c1c(-c2nc(CCO)no2)c(CCO)n2nc(N3CCOCC3)cc(-c3ccccc3)c12
InChIKey: ZECYWJRNPDQQDM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 507.55, ALogP 2.13, HBA 11, HBD 2, PSA 135.45, QED 0.32
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCNC2CC3CC3(c3ccccc3)C2)n1C
InChIKey: XWXGIXOQLMBDID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.56, ALogP 3.97, HBA 7, HBD 1, PSA 68.77, QED 0.45
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(F)(F)F)cc2)C3)n1C
InChIKey: UKPYAHVTVCYHSG-FNLKRUPLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.58, ALogP 5.69, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2cccc(C(F)(F)F)c2)C3)n1C
InChIKey: QSDLVBSOCJOFJV-FNLKRUPLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 491.58, ALogP 5.69, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): C(=N/Nc1nc2ccccc2nc1Cc1ccccc1)\c1ccc2c(c1)OCO2
InChIKey: AOLHWLZMHOOROV-ZVHZXABRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 382.42, ALogP 4.4, HBA 6, HBD 1, PSA 68.63, QED 0.41
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2ccccc12)C(F)(F)F)c1cc(F)ccc1O
InChIKey: LCQARUZGGLOLJC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.43, ALogP 5.76, HBA 3, HBD 3, PSA 52.49, QED 0.44
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ncccc12)C(F)(F)F
InChIKey: BDZYLNZLEGRWAZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.45, ALogP 5.46, HBA 4, HBD 2, PSA 54.38, QED 0.48
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(N3CCOCC3)c2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
InChIKey: RZNLFQOPBPAEJU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.69, ALogP 5.28, HBA 6, HBD 2, PSA 83.14, QED 0.37
Compound (SMILES): Cc1ccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: YFSPDWGKSWOSRI-VYCZESIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 2698 nM (pChEMBL 5.570000171661377)
Descriptors: MW 370.52, ALogP 4.29, HBA 4, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): COc1cccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)c1
InChIKey: VAHPGMWAHQHAMJ-HCBXPFHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 380.49, ALogP 3.93, HBA 4, HBD 1, PSA 64.79, QED 0.82
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4Cl)cc3F)cc2)c(Cl)c1
InChIKey: ZUNPKGJBZFDEPB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 558.91, ALogP 8.5, HBA 3, HBD 1, PSA 44.48, QED 0.2
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4Cl)cc3C)cc2)c(Cl)c1
InChIKey: KWDBESFIGVTMJF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.95, ALogP 8.67, HBA 3, HBD 1, PSA 44.48, QED 0.2
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IXAYPVHFYLGKGT-VYUYYQKWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 531.47, ALogP 5.7, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIKey: AQACZABFCRPMGE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.54, ALogP 4.69, HBA 4, HBD 0, PSA 37.71, QED 0.58
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccccn3)C2=O)CC1
InChIKey: YKMUZVIXBRZDHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.54, ALogP 3.94, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MPJYQVPXSUIDAH-GKRPYSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as increase of [35S]GTPgammaS binding
Measurement: EC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.42, ALogP 3.41, HBA 6, HBD 0, PSA 82.81, QED 0.72
Compound (SMILES): FC(F)(F)Oc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: COABNJKRUFUDCE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.38, ALogP 6.96, HBA 4, HBD 1, PSA 34.15, QED 0.27
Compound (SMILES): O=C(O)c1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: KFUJPWYOARIOCE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.39, ALogP 5.76, HBA 4, HBD 2, PSA 62.22, QED 0.34
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCC5)CC3)cc21
InChIKey: PJBISDNIYJBREA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 405.54, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCO5)CC3)cc21
InChIKey: LQUKOEAHGRXJMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 393.49, ALogP 2.46, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: ASFLUVKXUIJMQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.95, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: NZDOOXVGZXZEHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.97, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): CC(=O)N1CCN(CC(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: BXLCXSJDFZQCTQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 471.48, ALogP 1.86, HBA 5, HBD 2, PSA 94.22, QED 0.68
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1
InChIKey: CHOHWMGAQRIMFF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 371.36, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(-c3ccccc3)cc2)Cc2ccccc2)c1
InChIKey: QDCOBOSWJOHAMN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 540.69, ALogP 4.72, HBA 7, HBD 0, PSA 76.26, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CC1
InChIKey: HQKMGBJLQVCDTB-BJKOFHAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.57, ALogP 4.24, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ccn2)CC1
InChIKey: VMNLOHRLVJTMIX-LEWJYISDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.53, ALogP 3.34, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c3c2C1
InChIKey: YFBAOXITVIDIPH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.67, ALogP 4.02, HBA 8, HBD 1, PSA 83.48, QED 0.52
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1
InChIKey: JKGFOIGGPUTHIY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 462.58, ALogP 3.93, HBA 9, HBD 1, PSA 85.29, QED 0.49
Compound (SMILES): O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: IIQUYGWWHIHOCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human c-ABL SH1 domain (46 to 515 residues) expressed in bacterial expression system using EAIYAAPFAKKK as substrate measured every 20 secs in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.38, ALogP 3.51, HBA 6, HBD 3, PSA 96.37, QED 0.54
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cc(Cl)cc(C(N)=O)c3)CC2)n1
InChIKey: SAUZDBSPSHBLOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 476.97, ALogP 4.59, HBA 7, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cc(C(N)=O)ccc3Cl)CC2)ncc1Br
InChIKey: CJZOXEUAVOVNKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.86, ALogP 5.35, HBA 7, HBD 2, PSA 117.16, QED 0.42
Compound (SMILES): O=C(O)c1ccc(O)cc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: DXTVQMWUIHXZBC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 520.61, ALogP 3.76, HBA 9, HBD 4, PSA 128.04, QED 0.26
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1O
InChIKey: RWNXJFJPPKGVJT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 492.6, ALogP 3.77, HBA 9, HBD 4, PSA 110.97, QED 0.28
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N(C)C)nn12
InChIKey: GPCUMIOFOAIHFP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 423.51, ALogP 4.37, HBA 7, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)nc(N3CCOCC3)nn12
InChIKey: RVQTWWBCQFZCAA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.54, ALogP 3.54, HBA 9, HBD 0, PSA 95.26, QED 0.47
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3ccccc3)C2)n1C
InChIKey: ACFIBJLBHXWBFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.56, ALogP 3.92, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(F)(F)F)cc2F)C3)n1C
InChIKey: NWCMUBVTFZOFKO-VBUUOAMHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 509.57, ALogP 5.83, HBA 7, HBD 0, PSA 59.98, QED 0.23
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)ccc1C
InChIKey: UXWPTWPEVCXUAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 540.71, ALogP 6.35, HBA 5, HBD 3, PSA 91.29, QED 0.23
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O
InChIKey: BCEBCGJPCPOGCH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.42, ALogP 5.15, HBA 4, HBD 3, PSA 65.38, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2nc(C)ccc12)C(F)(F)F
InChIKey: OUFQSIUBFDHEQY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 450.48, ALogP 5.76, HBA 4, HBD 2, PSA 54.38, QED 0.45
Compound (SMILES): NC(=O)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1
InChIKey: IDSIUINGWBNUFD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.4, ALogP 2.83, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): Cc1ccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cn1
InChIKey: FFCXAJUMJUOFPK-KBMWQNTOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1896 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.48, ALogP 3.62, HBA 4, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): C[C@H](c1ccnc(Cl)c1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: COVZSEBDZICBKI-UEILYKACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 22931 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.89, ALogP 3.97, HBA 4, HBD 1, PSA 68.45, QED 0.79
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4Cl)cc3Cl)cc2)c(Cl)c1
InChIKey: POUSUTIZRYXQHT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 575.36, ALogP 9.02, HBA 3, HBD 1, PSA 44.48, QED 0.19
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IXAYPVHFYLGKGT-RSKZVPLKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 531.47, ALogP 5.7, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3cccnc3)C2=O)CC1
InChIKey: HBRVUVJCCFXDJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.54, ALogP 3.94, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccncc3)C2=O)CC1
InChIKey: QRYUISZNMDTTDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.54, ALogP 3.94, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](Cl)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SGNJGRJIPDONNA-GKRPYSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as increase of [35S]GTPgammaS binding
Measurement: EC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 408.88, ALogP 3.68, HBA 6, HBD 0, PSA 82.81, QED 0.55
Compound (SMILES): COC(=O)[C@@H]1CC(C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GTWQOPBPISKHHC-WOFCABOFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as increase of [35S]GTPgammaS binding
Measurement: EC50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.44, ALogP 2.77, HBA 7, HBD 1, PSA 120.11, QED 0.59
Compound (SMILES): Brc1ccc(CCNCc2cc3ccccc3nc2-c2ccsc2)cc1
InChIKey: MZAWFPXCLQLZDG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.38, ALogP 6.06, HBA 3, HBD 1, PSA 24.92, QED 0.38
Compound (SMILES): Oc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: AOKMPEUHFZVJJB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 439.38, ALogP 5.76, HBA 4, HBD 2, PSA 45.15, QED 0.38
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCO5)CC3)cc21
InChIKey: XPWBSOPMONLBNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 407.51, ALogP 2.85, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COC5)CC3)cc21
InChIKey: ZYZZJOLJNNFBHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 407.51, ALogP 2.94, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): Cc1c(OCCCN2CCN(c3cccc4ccccc34)CC2)ccc2c1C(=O)NC2
InChIKey: NYXWLYUNZBLYDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 415.54, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cc1c(OCCCCN2CCN(c3cccc4ccccc34)CC2)ccc2c1C(=O)NC2
InChIKey: GWGIUBSVFHLVKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 429.56, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIKey: LSFHNIREHLCBIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat cortical membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 334.35, ALogP 3.7, HBA 5, HBD 0, PSA 65.95, QED 0.71
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: QZIJBVONLSTMRV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP -0.62, HBA 6, HBD 4, PSA 150.22, QED 0.39
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: MTOBNWXWFYFRLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP -0.58, HBA 6, HBD 4, PSA 150.22, QED 0.37
Compound (SMILES): CCCCCCCCNC(=O)NC1CCN(C(=O)CC)CC1
InChIKey: QCBCCMKAGKJZIU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 311.47, ALogP 3.05, HBA 2, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CCC(=O)N1CCC(NC(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: OYKSGXFAHCSZJS-CVEARBPZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 315.42, ALogP 2.24, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc3ccccc3c2)CC1
InChIKey: TZULJTFMCGRCBK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 325.41, ALogP 3.36, HBA 2, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C(F)(F)F)CC1
InChIKey: HAMLMZMEEHRTDE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 399.29, ALogP 3.26, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIKey: IZEJBCBZKQOXMT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 455.39, ALogP 3.13, HBA 6, HBD 5, PSA 131.36, QED 0.45
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: LPWONNPEPDHEAI-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAC1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)nc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: VJMJXVYTFCZQCG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.7, ALogP 1.82, HBA 12, HBD 0, PSA 141.96, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CCCCC1
InChIKey: KKVGRVMFGDXUFX-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 486.65, ALogP 5.41, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(F)cc(C(C)(C)C)c2)CCCCC1
InChIKey: LLVCNLGAWVMGGI-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 490.61, ALogP 5.26, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1
InChIKey: WETWCOGJYRYKDB-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.55, ALogP 3.64, HBA 4, HBD 3, PSA 74.25, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)c[n+]([O-])c2)CC1
InChIKey: KZOWDSWZTVEAML-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 461.55, ALogP 2.87, HBA 4, HBD 3, PSA 88.3, QED 0.4
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: IKADFHCDTYOPKD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 460.61, ALogP 4.6, HBA 8, HBD 1, PSA 76.06, QED 0.48
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccncc5)ncnc4c23)CO1
InChIKey: FDESCELZSWKTDU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.58, ALogP 3.93, HBA 9, HBD 1, PSA 85.29, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Cl
InChIKey: GHQLRJSTAXRERC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.97, ALogP 4.59, HBA 7, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): O=C(O)c1cccc(C2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: FUYINQOANMAHTB-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.39, ALogP 4.54, HBA 5, HBD 2, PSA 73.66, QED 0.66
Compound (SMILES): OCc1cc(O)ccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: HEXJTFCXRZMDNT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 506.63, ALogP 3.55, HBA 9, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: KYYMUHCVQBBYFP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 506.63, ALogP 3.55, HBA 9, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: IKBABYZTBIHCHJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.55, ALogP 4.14, HBA 8, HBD 0, PSA 82.37, QED 0.46
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3F)cc(N3CCOCC3)nn12
InChIKey: RILVSDSEWPZKAB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 483.54, ALogP 4.28, HBA 8, HBD 0, PSA 82.37, QED 0.44
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3cccc(F)c3)cc(N3CCOCC3)nn12
InChIKey: ZEJKWPIVLDNVQT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 483.54, ALogP 4.28, HBA 8, HBD 0, PSA 82.37, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(c4ccccc4)CC3C2)n1C
InChIKey: NGVUDBRNEJJAEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 409.56, ALogP 3.92, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: ZCFZWLXSHRXGLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): Clc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIKey: BODDPAWENHOWEP-BUVRLJJBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 372.86, ALogP 5.32, HBA 4, HBD 1, PSA 50.17, QED 0.38
Compound (SMILES): Clc1ccccc1/C=N/Nc1nc2ccccc2nc1Cc1ccccc1
InChIKey: MEGPPXSFNJYMNH-BUVRLJJBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 372.86, ALogP 5.32, HBA 4, HBD 1, PSA 50.17, QED 0.38
Compound (SMILES): Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cccc2n1
InChIKey: REEPFLFXEYDSCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells assessed as induction of MMTV promoter activity by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.45, ALogP 5.46, HBA 4, HBD 3, PSA 65.38, QED 0.45
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccs2)c1
InChIKey: KNKVLWDIKQGTIB-SCAQPMJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 9359 nM (pChEMBL 5.03000020980835)
Descriptors: MW 342.46, ALogP 3.42, HBA 4, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: RLHOWHVHHMGIKE-ALXJQNPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.49, ALogP 3.73, HBA 4, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): C[C@H](c1ccc(Cl)nc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: DMCNIEIKHCMYAH-UEILYKACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1944 nM (pChEMBL 5.710000038146973)
Descriptors: MW 385.89, ALogP 3.97, HBA 4, HBD 1, PSA 68.45, QED 0.79
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2ccc(N3CCOCC3)cn2c(=O)c1O
InChIKey: SIPKLTWNJQAWKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.39, ALogP 1.31, HBA 7, HBD 2, PSA 96.17, QED 0.69
Compound (SMILES): COCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: YKXBGFUGODNNQZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 578.58, ALogP 8.21, HBA 4, HBD 1, PSA 53.71, QED 0.16
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@](C)(O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SJBVKVDGVANGJA-MFKNPSAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 545.5, ALogP 6.09, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(CCO)C2=O)CC1
InChIKey: JGXWDNPDGKMFIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 371.48, ALogP 2.34, HBA 5, HBD 1, PSA 57.94, QED 0.88
Compound (SMILES): COCCN1CCn2c(cc3cc(OC4CCN(C(C)C)CC4)ccc32)C1=O
InChIKey: IPFHLWSNKYSNJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.51, ALogP 3, HBA 5, HBD 0, PSA 46.94, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@H](Br)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SHPQMCUDHJJTAU-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as increase of [35S]GTPgammaS binding
Measurement: EC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 453.33, ALogP 3.83, HBA 6, HBD 0, PSA 82.81, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](Br)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SHPQMCUDHJJTAU-GKRPYSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as increase of [35S]GTPgammaS binding
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.33, ALogP 3.83, HBA 6, HBD 0, PSA 82.81, QED 0.5
Compound (SMILES): COc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
InChIKey: ARJPLMONKJULMK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.4, ALogP 6.07, HBA 4, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): Oc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
InChIKey: SBOYUHNUCGIHSQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.38, ALogP 5.76, HBA 4, HBD 2, PSA 45.15, QED 0.38