lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: FQWJPZCVYRLSLI-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4beta2 nAchR expressed in Xenopus laevis oocytes assessed as acetylcholine-induced current by voltage-clamp method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 235.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): CCCCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: VFIPGNHNWXJXFF-ZACQAIPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4beta2 nAchR expressed in Xenopus laevis oocytes assessed as acetylcholine-induced current by voltage-clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.46, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: OZNWPHBJFYYGNK-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.42, ALogP 4.87, HBA 6, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: IAPQCGYOOKRAMC-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 4.87, HBA 6, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIKey: LPXOUFHVYNPPSB-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPOr expressed in BaF3 cells by reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.43, ALogP 5.75, HBA 6, HBD 2, PSA 79.8, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1
InChIKey: YPVUJZZWOGFNPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 444.49, ALogP 3.76, HBA 6, HBD 4, PSA 107.83, QED 0.3
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIKey: JDORNNHHHQXMCA-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Binding affinity at human inactive state Nav1.7 by whole cell electrophysiology
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.59, ALogP 4.89, HBA 5, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): CC(C)N1C(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIKey: JDORNNHHHQXMCA-LEWJYISDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]diltiazem from human Cav1.2 expressed in HEK293 cells
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 549.59, ALogP 4.89, HBA 5, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIKey: VXNCNVGVUUUFPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.44, ALogP 5.04, HBA 4, HBD 2, PSA 67.37, QED 0.46
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: VTTRFTSEAVQHSR-MAUKXSAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.4, ALogP 4.09, HBA 5, HBD 1, PSA 67.17, QED 0.75
Compound (SMILES): COc1ccc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1
InChIKey: SRISCUOQTDYYHZ-PKOBYXMFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1ccc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2c1
InChIKey: DIVLZGMOXGKIOU-QFBILLFUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCc1ccccc1
InChIKey: VUQMYHHPJSYQNN-XUZZJYLKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 421.5, ALogP 5.66, HBA 5, HBD 1, PSA 67.17, QED 0.42
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCN1CCOCC1
InChIKey: SIMNHPGTUXYIRW-NZQKXSOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.54, ALogP 3.79, HBA 7, HBD 1, PSA 79.64, QED 0.57
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCN1CCOCC1
InChIKey: YAOFOVYWIFNOKW-XUZZJYLKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 4.18, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCc1cccnc1
InChIKey: OWLHVXVPQWFVKL-WIOPSUGQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCc1cccnc1
InChIKey: NDZOHKAXFDFNIC-WIOPSUGQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: HUVCXVMEQIZCIY-FXAWDEMLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.46, ALogP 4.11, HBA 6, HBD 1, PSA 76.4, QED 0.58
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: NHWFEYYJOLZGNB-XUZZJYLKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.56, ALogP 4.18, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: YSFGCARYACLFDS-WIOPSUGQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 471.61, ALogP 4.1, HBA 7, HBD 1, PSA 73.65, QED 0.47
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OC1CCN(C)CC1
InChIKey: QBOYVPOZZYKQRT-NZQKXSOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.54, ALogP 4.56, HBA 6, HBD 1, PSA 70.41, QED 0.62
Compound (SMILES): N#Cc1cnc2ccc(-c3cccc(CN4CCOCC4)c3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZSFBXECHPWLXOZ-LITSAYRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: XZLGYNGUWUQCLQ-WIOPSUGQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.49, ALogP 5.2, HBA 4, HBD 2, PSA 74.73, QED 0.49
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: IJICIGXZTZGSSZ-LITSAYRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation in A431 cells
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: VIGFESXSWDXMJU-LMSSTIIKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1nccs1
InChIKey: VNNFOUYQFXDQPL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.53, ALogP 6.04, HBA 7, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1nc2ccccc2s1
InChIKey: CRLUOCVTIHTYMH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.59, ALogP 7.19, HBA 7, HBD 1, PSA 56.27, QED 0.27
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1ccon1
InChIKey: HLHOLNINVDTNAJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 403.46, ALogP 5.57, HBA 7, HBD 1, PSA 69.41, QED 0.42
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c12
InChIKey: VLTNUYNTYZRWQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR2 by HTRF method
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 481.36, ALogP 6.15, HBA 5, HBD 3, PSA 106.07, QED 0.3
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1ncc[nH]1
InChIKey: WGQYNYUTGUIVPO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.48, ALogP 5.3, HBA 6, HBD 2, PSA 72.06, QED 0.43
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(Oc5ccccc5)c4)cc3)c12
InChIKey: LUGSOVQEJNEDMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR2 by HTRF method
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.46, ALogP 5.91, HBA 6, HBD 3, PSA 115.3, QED 0.31
Compound (SMILES): Cc1cc(NC(C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)no1
InChIKey: VKPMTBSSEKDFTL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.49, ALogP 5.88, HBA 7, HBD 1, PSA 69.41, QED 0.4
Compound (SMILES): Cc1cc(NC(C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)on1
InChIKey: YHRIVWOCSAKSAQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.49, ALogP 5.88, HBA 7, HBD 1, PSA 69.41, QED 0.4
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: LSVIBAPJYUUVJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR2 by HTRF method
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.36, ALogP 5.13, HBA 5, HBD 3, PSA 106.07, QED 0.43
Compound (SMILES): Cc1noc(NC(C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)c1C
InChIKey: OSQBIRNALUKRLP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 431.52, ALogP 6.18, HBA 7, HBD 1, PSA 69.41, QED 0.37
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)c12
InChIKey: BTAQQMMTAQWGCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR2 by HTRF method
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.8, ALogP 5.79, HBA 5, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): CCn1ccc(NC(C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)n1
InChIKey: VZRWWNZXMXCEFT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.53, ALogP 5.8, HBA 7, HBD 1, PSA 61.2, QED 0.38
Compound (SMILES): COc1ccc(F)c(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1
InChIKey: JCCJOFRCRNWJTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR2 by HTRF method
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 393.38, ALogP 4.26, HBA 6, HBD 3, PSA 115.3, QED 0.48
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc5ccccc45)cc3)c12
InChIKey: KFCVIOJQUCKOOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR2 by HTRF method
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.42, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c12
InChIKey: UFWXSGVSQZKZTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR2 by HTRF method
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.42, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(N)=O
InChIKey: LRSCSGPYXXDPKF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 345.42, ALogP 3.13, HBA 5, HBD 2, PSA 86.47, QED 0.82
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(=O)N(C)C
InChIKey: SZFGCPRAKTYQKC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 373.48, ALogP 3.73, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(=O)NO
InChIKey: IWQSBPMTKZHAML-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 361.42, ALogP 3.15, HBA 6, HBD 3, PSA 92.71, QED 0.43
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(=O)N1CCOCC1
InChIKey: PXILRLDFJCDFBY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.52, ALogP 3.5, HBA 6, HBD 1, PSA 72.92, QED 0.76
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(=O)ON
InChIKey: VDUZTIGQKSPCOB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.42, ALogP 3.06, HBA 7, HBD 2, PSA 95.7, QED 0.63
Compound (SMILES): CC(C)CONC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: KVUVRWPNFFEHSE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 20490 nM (pChEMBL 4.690000057220459)
Descriptors: MW 417.53, ALogP 4.35, HBA 6, HBD 2, PSA 81.71, QED 0.49
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(=O)NCC(N)=O
InChIKey: ADJDKNGXTLAGCG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.48, ALogP 2.25, HBA 6, HBD 3, PSA 115.57, QED 0.61
Compound (SMILES): COC(=O)C(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: WLVDRBILAJRTQN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 388.45, ALogP 2.75, HBA 7, HBD 1, PSA 86.75, QED 0.48
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(=O)C(=O)O
InChIKey: AXJRYBILESCDSJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.42, ALogP 2.66, HBA 6, HBD 2, PSA 97.75, QED 0.62
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(=O)C1CCCC1
InChIKey: HGSUHJYDVDCPBK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 398.53, ALogP 4.77, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(=O)C1CCOC1
InChIKey: CCXBBKQXNBWNAW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.5, ALogP 3.62, HBA 6, HBD 1, PSA 69.68, QED 0.75
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(=O)[C@@H]1CCCN1
InChIKey: QUPQIRUKWYPYRV-FUBQLUNQSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.52, ALogP 3.33, HBA 6, HBD 2, PSA 72.48, QED 0.73
Compound (SMILES): CC(=O)NC(C)(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: SZLFIRXXDXDLBJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.46, ALogP 3.99, HBA 5, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): CCC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)NC(C)=O
InChIKey: BOWUKJIOPQOAOT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.46, ALogP 3.99, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CC(=O)NC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)CO
InChIKey: SCBQCFPGCYDDRW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 360.44, ALogP 2.57, HBA 6, HBD 2, PSA 80.68, QED 0.77
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(=O)O)c1
InChIKey: HSRLNUAQDDFCIE-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding to high affinity site of human serum albumin
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.43, ALogP 1.53, HBA 6, HBD 2, PSA 136.8, QED 0.76
Compound (SMILES): C[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](CO)Cc2cc(F)cc(F)c2)cc(N(C)S(C)(=O)=O)n1
InChIKey: WOZUPVNRNGMNND-CRFBAAHOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as sAPPNF accumulation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.55, ALogP 2.16, HBA 6, HBD 3, PSA 111.63, QED 0.48
Compound (SMILES): CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: IHWBLYROWNAFFC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.55, ALogP 3.61, HBA 5, HBD 0, PSA 56.22, QED 0.62
Compound (SMILES): CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN(C)Cc1cc(C)no1)c1ccccc1
InChIKey: AEVUQVQJMYYUSL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 466.53, ALogP 4.88, HBA 6, HBD 0, PSA 61.94, QED 0.45
Compound (SMILES): CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCS(=O)(=O)CC1)c1ccccc1
InChIKey: XTTXOVQPTVWBOC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 475.56, ALogP 3.18, HBA 6, HBD 0, PSA 70.05, QED 0.62
Compound (SMILES): CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCOCC1)c1ccccc1
InChIKey: ASSAXYGADPLJMQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.5, ALogP 3.78, HBA 5, HBD 0, PSA 45.14, QED 0.67
Compound (SMILES): CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CC(F)C1)c1ccccc1
InChIKey: LKGCROMJAWADLL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.46, ALogP 4.1, HBA 4, HBD 0, PSA 35.91, QED 0.68
Compound (SMILES): CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCCC1)c1ccccc1
InChIKey: BXOAWISKNWMSMA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.5, ALogP 4.54, HBA 4, HBD 0, PSA 35.91, QED 0.67
Compound (SMILES): CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CC2CC1CO2)c1ccccc1
InChIKey: KHPQKCOBXXAGOC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.51, ALogP 3.92, HBA 5, HBD 0, PSA 45.14, QED 0.66
Compound (SMILES): CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN(C)C)c1ccccc1
InChIKey: HBHHQROCMYJFKL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 385.46, ALogP 4.01, HBA 4, HBD 0, PSA 35.91, QED 0.72
Compound (SMILES): CC(=O)C1=NN(c2cc(Cl)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: VXEBTZZUKSNQHZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485, ALogP 4.13, HBA 5, HBD 0, PSA 56.22, QED 0.59
Compound (SMILES): CC(=O)C1=NN(c2cc(Br)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: BNJKWXPRZSOHBL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 529.45, ALogP 4.24, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): CC(=O)C1=NN(c2ccccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: AFUQYGWPKAMIBT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.56, ALogP 3.47, HBA 5, HBD 0, PSA 56.22, QED 0.65
Compound (SMILES): CC(=O)C1=NN(c2cc(C(F)(F)F)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: OVPSSIXIRKPDEH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.56, ALogP 4.49, HBA 5, HBD 0, PSA 56.22, QED 0.51
Compound (SMILES): CC(=O)C1=NN(c2cc(C)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: RYUBEOMELHCHMO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.59, ALogP 3.78, HBA 5, HBD 0, PSA 56.22, QED 0.63
Compound (SMILES): CCCC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: NGFARXMOSBGKMH-KUQVVJQXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as sAPPNF accumulation
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 538.66, ALogP 3.72, HBA 6, HBD 3, PSA 111.63, QED 0.36
Compound (SMILES): CCCC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: RKDSHPWKIYQWRO-KUQVVJQXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as sAPPNF accumulation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 537.68, ALogP 3.68, HBA 6, HBD 3, PSA 117.42, QED 0.36
Compound (SMILES): CC1CC1CNc1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)n1
InChIKey: YVDYUARNOWTGPV-PPSBMQLTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as sAPPNF accumulation
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.59, ALogP 1.85, HBA 6, HBD 3, PSA 117.42, QED 0.51
Compound (SMILES): CC(=O)C1=NN(c2cc(C)ccc2F)C[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: FTEPMVFWUZEGMB-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 381.5, ALogP 4.18, HBA 4, HBD 0, PSA 35.91, QED 0.72
Compound (SMILES): CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: NWXMMDTWUBTQIQ-GZAPNMDCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as sAPPNF accumulation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.7, ALogP 3.4, HBA 6, HBD 3, PSA 117.42, QED 0.39
Compound (SMILES): CC1CC1CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CCC(F)(F)F)cc(N(C)S(C)(=O)=O)n1
InChIKey: XVKYVWUBZDDZMH-APHPEJJXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as sAPPNF accumulation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 541.64, ALogP 3.56, HBA 6, HBD 3, PSA 117.42, QED 0.38
Compound (SMILES): CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(C)(=O)=O)c1
InChIKey: MSSOOXCWRUWADA-APHPEJJXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as sAPPNF accumulation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 507.73, ALogP 3.47, HBA 7, HBD 3, PSA 117.42, QED 0.38
Compound (SMILES): CC1CC1CNc1cc(C(=O)N[C@@H](Cc2ccsc2)[C@H](C)N)cc(N(C)S(C)(=O)=O)n1
InChIKey: LPCZEZNQBUGMMX-ONKUYLGYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as sAPPNF accumulation
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.65, ALogP 2.3, HBA 7, HBD 3, PSA 117.42, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1
InChIKey: YGAPRLXEVVTMID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.61, ALogP 4.9, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1
InChIKey: YGAPRLXEVVTMID-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.61, ALogP 4.9, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: OVARUEQUPRIBML-IHLOFXLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.19, ALogP 5.4, HBA 4, HBD 1, PSA 38.82, QED 0.49
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccco4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: HGKMYGLOLULUCK-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 527.15, ALogP 4.99, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): C[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F
InChIKey: QVNNULSQYVPEID-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)NCCO3
InChIKey: VFAVBEXPZFFKLF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.21, ALogP 2.35, HBA 3, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): C[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1
InChIKey: FZIHGACJGDQQJR-ZCFIWIBFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 284.24, ALogP 2.74, HBA 3, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccoc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: LGPQYEJGWLGLAJ-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 527.15, ALogP 4.99, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4cccs4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: OMXPTWYLAUIZEY-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 543.22, ALogP 5.46, HBA 5, HBD 1, PSA 38.82, QED 0.48
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccsc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: FHOMZFVESVZMEP-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 543.22, ALogP 5.46, HBA 5, HBD 1, PSA 38.82, QED 0.48
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4nccs4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: WZYCVLMRRGSXKF-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 544.21, ALogP 4.86, HBA 6, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1
InChIKey: DQNVRBUAEVSOJP-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.26, ALogP 3.13, HBA 3, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N[C@H](c1ccccc1)CO3
InChIKey: MIWUYMZUVKTOQH-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 346.31, ALogP 4.09, HBA 3, HBD 2, PSA 54.12, QED 0.7
Compound (SMILES): CCC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1
InChIKey: KUHWWIZEDYSYQX-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 312.29, ALogP 3.52, HBA 3, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): COc1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: SORRVACNJJPKKG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 467.63, ALogP 4.91, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4c[nH]cn4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: JDKQYFYELFSWDK-SXOMAYOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527.16, ALogP 4.12, HBA 5, HBD 2, PSA 67.5, QED 0.54
Compound (SMILES): COc1ccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: SORRVACNJJPKKG-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.63, ALogP 4.91, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ncc[nH]4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: IPQDSHGUTBGRCL-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.16, ALogP 4.12, HBA 5, HBD 2, PSA 67.5, QED 0.54
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC
InChIKey: FMHFBBNHFCCUEW-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.32, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(F)cc3)C2)cc1
InChIKey: DKEARPPUMVSQLZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.6, ALogP 5.04, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F
InChIKey: FGMYUHULLBIYFO-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.29, ALogP 4.09, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): C=CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1CC
InChIKey: FZMFIBCGJXCOGX-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.33, ALogP 3.71, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(Br)cc3)C2)cc1
InChIKey: VIPAADHRVFBIGS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.5, ALogP 5.66, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): CCCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1CC
InChIKey: HBQWNCDTSSINCD-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.35, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(C)C
InChIKey: MXLDOEZNFXTHCZ-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.37, ALogP 4.18, HBA 3, HBD 1, PSA 45.33, QED 0.9
Compound (SMILES): CC[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(C)(C)O
InChIKey: WDOJWYWEVVIODK-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.37, ALogP 3.3, HBA 4, HBD 2, PSA 65.56, QED 0.87
Compound (SMILES): Cc1c(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccccc4)CC3)CCCCC2)cnn1C
InChIKey: YZAGVYBBAOOSKH-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.77, ALogP 3.79, HBA 6, HBD 1, PSA 56.64, QED 0.57
Compound (SMILES): CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C(C)C
InChIKey: JPQNCUIAEZTWJF-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.35, ALogP 3.79, HBA 3, HBD 1, PSA 45.33, QED 0.9
Compound (SMILES): CC(C)[C@@H]1COc2c(ccc3[nH]c(=O)cc(C(F)(F)F)c23)N1CC(F)(F)F
InChIKey: RGAMLIKBCOWAJD-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.32, ALogP 4.33, HBA 3, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): C=CCN1c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2OC[C@H]1C(C)C
InChIKey: NYHOAVINUGKMQK-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.36, ALogP 3.96, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC(F)(F)F)[C@H](Cc1ccccc1)CO3
InChIKey: OZCWLRIIYUZOSU-CYBMUJFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.36, ALogP 4.92, HBA 3, HBD 1, PSA 45.33, QED 0.59
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4cncnc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: UVVSRJZXMBBDIT-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 539.17, ALogP 4.19, HBA 6, HBD 1, PSA 64.6, QED 0.54
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC(F)(F)F)[C@H](c1ccccc1)CO3
InChIKey: SEMQOOQLCBQNIV-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.33, ALogP 5.05, HBA 3, HBD 1, PSA 45.33, QED 0.58
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC1CC1)[C@H](c1ccccc1)CO3
InChIKey: JMXLIPHCMSXPFF-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 400.4, ALogP 4.9, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC1CC1)[C@@H](c1ccccc1)CO3
InChIKey: JMXLIPHCMSXPFF-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.4, ALogP 4.9, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccccn4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: JFDFGNJSMNQBIE-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.18, ALogP 4.8, HBA 5, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4cccnc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: JXZXACOJLYOEII-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 538.18, ALogP 4.8, HBA 5, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC1CC1)C(c1ccccc1)CO3
InChIKey: JMXLIPHCMSXPFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.4, ALogP 4.9, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CN(C)c1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: NOVQUKIJRZVSGN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.67, ALogP 4.96, HBA 4, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccc(NS(C)(=O)=O)cc3)C2)cc1
InChIKey: AWPOTUYYRPWLEJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.71, ALogP 4.27, HBA 5, HBD 1, PSA 100.62, QED 0.6
Compound (SMILES): CC(C)N1C[C@H](C(=O)N2CCN(C3(CNCc4ccncc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: SJONUAZTIADEJJ-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at MC4R assessed as stimulation of cAMP release
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 538.18, ALogP 4.8, HBA 5, HBD 1, PSA 51.71, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: SLHBMTBEWGNQIF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.66, ALogP 4.86, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(CC23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
InChIKey: MAZLDPUTNFAAEU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 559.75, ALogP 4.12, HBA 5, HBD 1, PSA 103.86, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(-c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2-c2ccccc2)cc1
InChIKey: VCVGVKFIQIWAMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed blocking of acid-induced calcium influx at pH 5
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 517.48, ALogP 6.5, HBA 4, HBD 1, PSA 48.05, QED 0.31