lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: LRWXQAHSGSNIJY-JPZWBZILSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.5, ALogP 2.06, HBA 7, HBD 1, PSA 119.39, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1F
InChIKey: WYNZPDDTQGVCLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 385.48, ALogP 6.87, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1Cl
InChIKey: SUELCWQJMQQCTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.94, ALogP 7.38, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccccc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: YMQKBCSEWCFTBU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.59, ALogP 5.59, HBA 5, HBD 3, PSA 92.98, QED 0.3
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1C(F)(F)F
InChIKey: CYPUIQJYGVOHMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.49, ALogP 7.75, HBA 2, HBD 0, PSA 22, QED 0.21
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc(C)c1
InChIKey: SHCDXHJKMSBCOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.52, ALogP 7.04, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCn1c2ccc(NC(=O)N(C)c3ccccc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: GOIITZJBPPEODD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.62, ALogP 5.62, HBA 5, HBD 2, PSA 84.19, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc(OC)c1
InChIKey: RGYBGMOZXHKLRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.52, ALogP 6.74, HBA 3, HBD 0, PSA 31.23, QED 0.24
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc(F)c1
InChIKey: OCOICOMCAJNSCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.48, ALogP 6.87, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccc(F)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ALAMKIQLXIWFRA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.58, ALogP 5.73, HBA 5, HBD 3, PSA 92.98, QED 0.28
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc(Cl)c1
InChIKey: UVJANPIKZUBGAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.94, ALogP 7.38, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc(C(F)(F)F)c1
InChIKey: GETLFVZYXNFVJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 435.49, ALogP 7.75, HBA 2, HBD 0, PSA 22, QED 0.21
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3cccc(F)c3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WMBRQAIVUWMVFS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.58, ALogP 5.73, HBA 5, HBD 3, PSA 92.98, QED 0.28
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc([N+](=O)[O-])c1
InChIKey: FQGNQKRWZNTBLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 412.49, ALogP 6.64, HBA 4, HBD 0, PSA 65.14, QED 0.14
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc(C)cc1
InChIKey: RZASCFFZBHYWDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 381.52, ALogP 7.04, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccccc3F)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: LSAWABVELLFMEE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.58, ALogP 5.73, HBA 5, HBD 3, PSA 92.98, QED 0.28
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc(CC)cc1
InChIKey: VJWBAPGRMUZBEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.55, ALogP 7.29, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc(CCCC)cc1
InChIKey: PKNGYYSGLHBRGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 423.6, ALogP 8.07, HBA 2, HBD 0, PSA 22, QED 0.19
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: DKUYTKHBPXDTOL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.04, ALogP 6.24, HBA 5, HBD 3, PSA 92.98, QED 0.25
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc(OC)cc1
InChIKey: IQIAZANEJACDNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.52, ALogP 6.74, HBA 3, HBD 0, PSA 31.23, QED 0.24
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc(F)cc1
InChIKey: PJNACIYIFHTDCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.48, ALogP 6.87, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccccc3Cl)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HVIOFSZYCVBTOP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.04, ALogP 6.24, HBA 5, HBD 3, PSA 92.98, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)cc1
InChIKey: AQTHIBWLFXHXGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.65, ALogP 5.85, HBA 6, HBD 3, PSA 102.21, QED 0.26
Compound (SMILES): CCCCn1c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WLQXMZGRKAHBAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 548.65, ALogP 5.99, HBA 6, HBD 3, PSA 102.21, QED 0.24
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccc(N(C)C)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: VSIVBIKXDHFNBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 547.66, ALogP 5.66, HBA 6, HBD 3, PSA 96.22, QED 0.26
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: CXHWRPKRHUOABU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 590.58, ALogP 6.75, HBA 5, HBD 3, PSA 92.98, QED 0.2
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1
InChIKey: BVTGDLXMUDNNBH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.65, ALogP 5.85, HBA 6, HBD 3, PSA 102.21, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UAJUZPQVPTWLDW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.65, ALogP 5.85, HBA 6, HBD 3, PSA 102.21, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc(Cl)cc1
InChIKey: GBQKSTSSOVRZFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.94, ALogP 7.38, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: KFMFBZYLXNTONN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.49, ALogP 7.75, HBA 2, HBD 0, PSA 22, QED 0.21
Compound (SMILES): C[C@H](c1nnc(-c2ccc(Cl)cc2Cl)o1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: YJVUYBIARYQGJB-NAWISMDQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1noc(-c2ccc(Cl)cc2Cl)n1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: NUXSCFJEJAWFBX-NAWISMDQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc2ccccc12
InChIKey: WVISOUYKTUUDFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 417.55, ALogP 7.88, HBA 2, HBD 0, PSA 22, QED 0.19
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccc2ccccc2c1
InChIKey: WYOWIOBJNTYRNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 417.55, ALogP 7.88, HBA 2, HBD 0, PSA 22, QED 0.19
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2Cl)co1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: UXGQLXXIIFXQQM-UQZWWXTDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 368.26, ALogP 3.7, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): C[C@H](c1n[nH]c(-c2ccc(Cl)cc2Cl)n1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: MWJOBRNZTGWNNK-NAWISMDQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.27, ALogP 2.83, HBA 4, HBD 2, PSA 87.9, QED 0.87
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccnc1
InChIKey: MPQYTRCOFXNOTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.48, ALogP 6.12, HBA 3, HBD 0, PSA 34.89, QED 0.29
Compound (SMILES): CCCn1c2ccc(N)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: LHRVQMLHEAXHIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.47, ALogP 3.53, HBA 5, HBD 2, PSA 77.87, QED 0.52
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGHDXDHDSUZTGH-SGTGUQSISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.9, ALogP 1.76, HBA 7, HBD 2, PSA 131.42, QED 0.69
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGHDXDHDSUZTGH-LFJCUVTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.9, ALogP 1.76, HBA 7, HBD 2, PSA 131.42, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2CCCC1C[C@H](C(N)=O)C2
InChIKey: HYHSWNNFVLLHEA-MMKREDLLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 1.91, HBA 5, HBD 2, PSA 118.1, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@@H](C(=O)O)C2
InChIKey: MGYATIZKIVDSGV-HFVRJFBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.88, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1noc(=O)[nH]1)(C2)C3
InChIKey: BQNOGCJLFJZJQU-FWQQIOJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 431.92, ALogP 3.44, HBA 5, HBD 2, PSA 97.22, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(=O)O)(C2)C3
InChIKey: RKNILYVZCIUTKZ-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 405.92, ALogP 4.28, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CCCn1c2ccc(NC(=O)c3ccco3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: MBHBUKNNPIOLLK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.54, ALogP 4.79, HBA 6, HBD 2, PSA 94.09, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2
InChIKey: VSBPAZLSKLWBGS-HFVRJFBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.9, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2COCC1C[C@@H](C(N)=O)C2
InChIKey: RHXKGFMFYVEJCA-GKGIWJEVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.87, ALogP 2.14, HBA 4, HBD 2, PSA 90.65, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](Cc1nnn[nH]1)(C2)C3
InChIKey: YBVGWBXXKAHRFL-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 429.95, ALogP 3.56, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CCC(=O)O)(C2)C3
InChIKey: HHSFEYNQHTXPDX-AHTWWQKHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.95, ALogP 4.67, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): CC(C)Cn1c2ccc(NC(=O)c3ccco3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: DQXFPPKXSBOAOB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.57, ALogP 5.04, HBA 6, HBD 2, PSA 94.09, QED 0.37
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC12CCC(C(N)=O)(CC1)CC2
InChIKey: LJXXAAVCYKDWBK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.87, ALogP 3.19, HBA 3, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: ZIMMKUOOHAWXLF-AYOVKPNZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.38, ALogP 3.19, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: YMCQQNULXBTOAK-ADYSRPFESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 2.3, HBA 5, HBD 2, PSA 118.1, QED 0.76
Compound (SMILES): CCCn1c2ccc(NC(=O)Oc3ccc(OC)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: YXVSVMPSVYUSPG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.6, ALogP 5.57, HBA 7, HBD 2, PSA 99.41, QED 0.31
Compound (SMILES): CC(C)(Oc1ccc(N2CCOCC2)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: PZSFNOREFIEVJQ-GZHLDQJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.59, ALogP 2.26, HBA 6, HBD 2, PSA 106.78, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(OC(C)(C)C(=O)N[C@H]3C4C[C@@H]5C[C@H]3C[C@@](CC(N)=O)(C4)C5)nc2)CC1
InChIKey: MVRFQLOMWXUUJU-OECJZQBZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.63, ALogP 2.18, HBA 6, HBD 2, PSA 100.79, QED 0.63
Compound (SMILES): CCCn1c2ccc(NC(=O)Oc3ccc(F)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: JBZOYVITNJEWFR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.57, ALogP 5.7, HBA 6, HBD 2, PSA 90.18, QED 0.32
Compound (SMILES): CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: NOWYWFGCVSZISC-KVKMBOCQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.54, ALogP 2.61, HBA 6, HBD 2, PSA 112.13, QED 0.69
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3)c1ccc(C#N)cn1
InChIKey: ZFKLYMBYKJMHMS-ADYSRPFESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.49, ALogP 2.42, HBA 4, HBD 2, PSA 108.87, QED 0.82
Compound (SMILES): CCCn1c2ccc(NC(=O)OC(C)C)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: OUAZADMJAQLGBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in porcine PAE145 cells cotransfected with chimeric rat TRK-A/KDR receptor after 1 hr by immunofluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 471.56, ALogP 4.9, HBA 6, HBD 2, PSA 90.18, QED 0.44
Compound (SMILES): CCCn1c2ccc(NC(=O)OCC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ZPJXMMAKHOMHNW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 4.52, HBA 6, HBD 2, PSA 90.18, QED 0.47
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3)c1ccc(N2CCOCC2)nc1
InChIKey: BMMNJMWULKMUEW-GZHLDQJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.59, ALogP 2.38, HBA 5, HBD 2, PSA 97.55, QED 0.71
Compound (SMILES): CNc1ccc(C(C)(C)C(=O)N[C@H]2C3C[C@@H]4C[C@H]2C[C@@](CC(N)=O)(C3)C4)cn1
InChIKey: WRLITWGJOVVDNY-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.52, ALogP 2.59, HBA 4, HBD 3, PSA 97.11, QED 0.7
Compound (SMILES): CCCOC(=O)Nc1ccc2c(c1)c1c3c(c4c(c1n2CCC)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: QHABZPKWSAGTLE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.56, ALogP 4.91, HBA 6, HBD 2, PSA 90.18, QED 0.43
Compound (SMILES): CC(=O)OC[C@@]12CCC3C(C)(C)CCC[C@]3(C)C1C[C@@H](OC(C)=O)[C@@]1(C)C2CC=C2CO[C@@H](O)[C@@H]21
InChIKey: RYAKMXYURBKSKR-OOWAXCPLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 488.67, ALogP 5.03, HBA 6, HBD 1, PSA 82.06, QED 0.44
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: RERDNSGJFYIBFA-SVBPBHIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.69, ALogP 4.7, HBA 3, HBD 2, PSA 68.44, QED 0.38
Compound (SMILES): CC1(C)CCC[C@@]2(C)C1CC[C@]1(CO)C2C[C@@H](O)[C@@]2(C)C1CC=C1CO[C@@H](O)[C@@H]12
InChIKey: PKVICYZLWZIYRA-PUNZARHASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 404.59, ALogP 3.89, HBA 4, HBD 3, PSA 69.92, QED 0.58
Compound (SMILES): CO[C@@H]1OCC2=CCC3[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4C[C@@H](O)[C@]3(C)[C@H]21
InChIKey: BIJAKZXAJWXIHK-QWABTNDYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 402.62, ALogP 5.57, HBA 3, HBD 1, PSA 38.69, QED 0.58
Compound (SMILES): CC(=O)OC[C@@]12CCC3C(C)(C)CCC[C@]3(C)C1C[C@@H](O)[C@@]1(C)C2CC=C2CO[C@@H](O)[C@@H]21
InChIKey: JEKWLYYGSPKXIZ-SMBPGAORSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.63, ALogP 4.46, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): CC(=O)O[C@@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CC=C3CO[C@@H](O)[C@@H]3[C@]21C
InChIKey: IDZDIJBVDDHIIM-NXKWDWQMSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cells
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 430.63, ALogP 5.49, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-VXKWHMMOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-FCHUYYIVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): CCCCn1c2ccc(N)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AVNRZNGWBOZNHC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.5, ALogP 3.92, HBA 5, HBD 2, PSA 77.87, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QJJUWWQDEUFNRO-VBOOUTDYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.72, ALogP 2.77, HBA 4, HBD 5, PSA 130.34, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-SFTDATJTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-LEWJYISDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CC(C)(C(=O)NC1CCCC(C#N)CCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: DJTWBQCPSRQQDF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 451.54, ALogP 3.98, HBA 5, HBD 1, PSA 72.26, QED 0.75
Compound (SMILES): CC(C)(C(=O)NC1CC[C@@H]2[C@H](CC1)[C@H]2C(N)=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: OJTRJEAMMHBCDD-VVXSQCBMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.54, ALogP 2.41, HBA 5, HBD 2, PSA 91.56, QED 0.69
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-ZEQRLZLVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CC(C)(C(=O)NC1CC2CC(C1)CC(C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: IEKKYUOJPWUXAI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCC1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: XJQAEHQNLAKSQM-MUZLMXHHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 468.52, ALogP 3.01, HBA 5, HBD 2, PSA 85.77, QED 0.69
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-SUFHFBDXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1nc(C#N)c(N)o1)(C2)C3
InChIKey: GTHCHCGWMUMNIC-QYZWLEAQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.96, ALogP 4.2, HBA 6, HBD 2, PSA 114.17, QED 0.7
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccccc3Br)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UQTLOZLAWRMFSV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 583.49, ALogP 6.35, HBA 5, HBD 3, PSA 92.98, QED 0.23
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: JBFDKOOTXBMPAU-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 482.55, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1nnc(N)[nH]1)(C2)C3
InChIKey: ABFKDXBHEQHAFL-FWQQIOJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.95, ALogP 3.46, HBA 5, HBD 3, PSA 105.92, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1ncc[nH]1)(C2)C3
InChIKey: XGDUOZKIZRASEM-XPFQKKRMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.95, ALogP 4.48, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CCCn1c2ccc(NC(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: LTODPVHJLQHTAF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.61, ALogP 5.26, HBA 6, HBD 2, PSA 80.95, QED 0.36
Compound (SMILES): CC(C)(C(=O)NC12CCC(C(N)=O)(CC1)CC2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: ZJEWQOHEBJRFFN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.54, ALogP 2.7, HBA 5, HBD 2, PSA 91.56, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCC(C#N)CCC1
InChIKey: XXQVINRKAJUVSG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.87, ALogP 4.48, HBA 3, HBD 1, PSA 62.12, QED 0.87
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1ccno1)(C2)C3
InChIKey: PLQQJMFGNKDHGI-IRTUOURPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 414.93, ALogP 4.75, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](/C(N)=N/O)(C2)C3
InChIKey: QGTLXYMZZZDJFY-SOHFMQRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.93, ALogP 3.55, HBA 4, HBD 3, PSA 96.94, QED 0.3
Compound (SMILES): CC(C)Cn1c2ccc(NC(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UONXSPFZCSFDNX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.64, ALogP 5.51, HBA 6, HBD 2, PSA 80.95, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CCC(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC[C@@H]21
InChIKey: VLTDCWUXAWDSPX-ZNTGEFMVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.91, ALogP 3.98, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@H](C(=O)O)C2
InChIKey: MGYATIZKIVDSGV-QODXQOHISA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 379.88, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CN(Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1CN1CCCC1
InChIKey: ZZAFCMHMSNHJNO-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 5151.52 nM (pChEMBL 5.289999961853027)
Descriptors: MW 377.53, ALogP 4.47, HBA 2, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC(C)N1CCN(C(=O)N(C)Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: IBDZHVJBQBHARX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 351.49, ALogP 3.93, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(N1Cc2ccccc2C1)N1CCC[C@H]1CN1CCCC1
InChIKey: OLLNICZPNGPQOG-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 28461.54 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.42, ALogP 2.68, HBA 2, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)N2Cc3ccccc3C2)CC1
InChIKey: OBOPRPJYPONXMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 19411.76 nM (pChEMBL 4.710000038146973)
Descriptors: MW 273.38, ALogP 2.15, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(N1CCN(C2CC2)CC1)N1Cc2ccccc2C1
InChIKey: PWWZWUNVIFMMLP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 271.36, ALogP 1.9, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: MSKSZMDNKAEBSG-HNAYVOBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using GS2 peptide as substrate and [gamma33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 386.49, ALogP 3.84, HBA 7, HBD 3, PSA 113.29, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: QAQJMLQRFWZOBN-LAUBAEHRSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 414.54, ALogP 4.62, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C(=O)O)c2)c(C)c1
InChIKey: JVVREYBMRCJLLH-SNAWJCMRSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.35, ALogP 3.29, HBA 4, HBD 2, PSA 88.52, QED 0.9
Compound (SMILES): O=C(N1CCN(C2CCCC2)CC1)N1Cc2ccccc2C1
InChIKey: YOPQYKHNKJFQGY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 12222.22 nM (pChEMBL 4.909999847412109)
Descriptors: MW 299.42, ALogP 2.68, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(NC(=O)C3CCCC3)CC2)CC1
InChIKey: XDVGYCLZBOMGDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.51, ALogP 1.9, HBA 3, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): Cc1cc(-c2ccccn2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1
InChIKey: LBJHHPBGZCPQIO-VOTSOKGWSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.42, ALogP 4.11, HBA 5, HBD 1, PSA 80.24, QED 0.6
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(=O)N3CC4CCC(CC4)C3)CC2)CC1
InChIKey: UQKFKOGOHFMDDR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.57, ALogP 2.49, HBA 3, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: GDAGKQMCMNZJDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.48, ALogP 2.19, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Cc1cc(-c2cccnc2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1
InChIKey: XISWHAJPBGFBAF-AATRIKPKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.42, ALogP 4.11, HBA 5, HBD 1, PSA 80.24, QED 0.6
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIKey: NNTXDTDYFGVXIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 329.49, ALogP 3.09, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(C)(C)C)CC2)CC1
InChIKey: FJHLLCXNGZGREC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 66923.08 nM (pChEMBL 4.170000076293945)
Descriptors: MW 295.47, ALogP 2.89, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: MMGNAKSVCUOQGE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 287.41, ALogP 2.19, HBA 2, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: LIWQRVPGHLYPQJ-JEJOPICUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 352.4, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: RGWXAJBCIUVZRO-JEJOPICUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 318.85, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)N1CCN(C(C)C)CC1)CC2
InChIKey: PMFZSFXXKBALEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.46, ALogP 2.21, HBA 4, HBD 0, PSA 45.25, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(c3ccccc3)CC2)CC1
InChIKey: WDIBENVMXQHJSA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 315.46, ALogP 3.01, HBA 2, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)N2CC=C(c3ccccc3)CC2)CC1
InChIKey: GWEUTRQRWSBHDR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.44, ALogP 2.92, HBA 2, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: MLRQCMOZADYUFC-JCVNQNCUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 368.4, ALogP 3.69, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: VLUJJVBUACMVES-UXZSZYKQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 360.5, ALogP 4.45, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: WAYVRIDOONUDTD-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.4, ALogP 3.48, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: ZINQVDMUOKSGFB-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 321.85, ALogP 3.11, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): Cc1cc(O)cc(C)c1/C=C/c1cncc(C(=O)O)c1
InChIKey: QHRQJLLCYNFCCT-ONEGZZNKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-RAF
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.3, ALogP 3.27, HBA 3, HBD 2, PSA 70.42, QED 0.9
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: XFTRPWJCEDWDHK-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.4, ALogP 3.36, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: URCACYFHUSYVIV-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at histamine H3 receptor by hH3-[35S]GTPgamma[S] binding assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.51, ALogP 4.12, HBA 2, HBD 1, PSA 35.58, QED 0.87