lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2cc(N3CCC3)ncn2)cc1
InChIKey: BIXPZICKNFMWJX-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 514.51, ALogP 5.96, HBA 7, HBD 2, PSA 83.04, QED 0.31
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2cc(N3CC(O)C3)ncn2)cc1
InChIKey: XYVTWHSXDVNVIP-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 530.51, ALogP 4.93, HBA 8, HBD 3, PSA 103.27, QED 0.3
Compound (SMILES): O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1ccc(Nc2cc(N3CC(O)C3)ncn2)cc1
InChIKey: OYHVOAKJIIMVSU-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.51, ALogP 4.81, HBA 9, HBD 3, PSA 112.5, QED 0.28
Compound (SMILES): Cc1sc(NC(=O)c2ccc(Nc3ccncn3)cc2)nc1-c1cccc(C(F)(F)F)c1F
InChIKey: KDWKMXBHMXCWJS-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473.46, ALogP 6.06, HBA 6, HBD 2, PSA 79.8, QED 0.34
Compound (SMILES): Cc1sc(NC(=O)c2ccc(Nc3ccncn3)cc2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: DVGGFAIKQGEVTG-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.45, ALogP 6.06, HBA 6, HBD 2, PSA 79.8, QED 0.34
Compound (SMILES): Cc1sc(NC(=O)c2ccc(Nc3cc(N(C)C)ncn3)cc2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: LNFOWBSRYNOJJG-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 516.52, ALogP 6.13, HBA 7, HBD 2, PSA 83.04, QED 0.3
Compound (SMILES): CN(C)c1cc(Nc2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)c(Cl)s3)cc2)ncn1
InChIKey: AAIUODNJTNMLJB-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.94, ALogP 6.47, HBA 7, HBD 2, PSA 83.04, QED 0.27
Compound (SMILES): O=C(Nc1nc2c(s1)COc1c-2cccc1C(F)(F)F)c1ccc(Nc2ccncn2)cc1
InChIKey: LJBURNJKOOYGMR-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.45, ALogP 5.51, HBA 7, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): O=C(Nc1nc2c(s1)CCOc1c-2cccc1C(F)(F)F)c1ccc(Nc2ccncn2)cc1
InChIKey: KCOHHLPXBXNCIJ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.48, ALogP 5.55, HBA 7, HBD 2, PSA 89.03, QED 0.4
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 = 1.6 nM (pChEMBL 8.800000190734863)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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 recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Cl)cc3)c2cc1OC
InChIKey: IPDLNCUZTMJSII-MAUKXSAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 379.85, ALogP 4.75, HBA 5, HBD 1, PSA 67.17, QED 0.69
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIKey: YXQAXOHICPANEH-XUZZJYLKSA-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 437.5, ALogP 5.88, HBA 6, HBD 1, PSA 76.4, QED 0.39
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Br)cc3)c2cc1OC
InChIKey: WOFBKUZCCQMZPS-MAUKXSAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.3, ALogP 4.85, HBA 5, HBD 1, PSA 67.17, QED 0.63
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3cccc(Br)c3)c2cc1OC
InChIKey: VEKGKQDLGQZPEO-MAUKXSAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.3, ALogP 4.85, HBA 5, HBD 1, PSA 67.17, QED 0.63
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3F)c2cc1OC
InChIKey: IRALUWZAVVHHDV-KBXCAEBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR by fluorescence polarization assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 363.39, ALogP 4.23, HBA 5, HBD 1, PSA 67.17, QED 0.73
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)Nc1nccs1
InChIKey: VNNFOUYQFXDQPL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
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: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 by HTRF method
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 by HTRF method
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 by HTRF method
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 by HTRF method
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 by HTRF method
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 by HTRF method
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human Tie2 by HTRF method
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.44, ALogP 2.57, HBA 6, HBD 2, PSA 80.68, QED 0.77
Compound (SMILES): O=C(Nc1ncc(-c2cccc(C(F)(F)F)c2F)s1)c1ccc(Nc2ccncn2)cc1
InChIKey: NFVAUBVDJKRWJD-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 459.43, ALogP 5.75, HBA 6, HBD 2, PSA 79.8, QED 0.37
Compound (SMILES): O=C(Nc1ncc(-c2ccc(F)c(C(F)(F)F)c2)s1)c1ccc(Nc2ccncn2)cc1
InChIKey: AUWGQQMMXDGRMZ-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.43, ALogP 5.75, HBA 6, HBD 2, PSA 79.8, QED 0.37
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: UJFGQJKBVLQBMU-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.43, ALogP 3.99, HBA 7, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2F)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: JVVLJEGPVMDUKW-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.41, ALogP 4.27, HBA 7, HBD 2, PSA 92.69, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: QSEQTQKRPGEQTF-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 410.41, ALogP 4.27, HBA 7, HBD 2, PSA 92.69, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: YGKYJAZXSUKXJM-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 443.32, ALogP 5.3, HBA 7, HBD 2, PSA 92.69, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: ZHEJJBDJHBLXMU-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.42, ALogP 5.15, HBA 7, HBD 2, PSA 92.69, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: OWHWRNAZIBYKFI-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.42, ALogP 5.15, HBA 7, HBD 2, PSA 92.69, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: BOGKRTJBBZLNHZ-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 460.42, ALogP 5.15, HBA 7, HBD 2, PSA 92.69, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: QETJBSDRXDEQFJ-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 458.43, ALogP 4.89, HBA 8, HBD 2, PSA 101.92, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: AXACYIIAVAFEDG-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 476.42, ALogP 5.03, HBA 8, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): O=C(Nc1nsc(-c2ccc(F)c(F)c2)n1)c1ccc(Nc2ccncn2)cc1
InChIKey: CBBRPJBDBBJTAE-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 410.41, ALogP 4.27, HBA 7, HBD 2, PSA 92.69, QED 0.51
Compound (SMILES): O=C(Nc1nsc(-c2cccc(C(F)(F)F)c2F)n1)c1ccc(Nc2ccncn2)cc1
InChIKey: DUDLWHFRPIOEFF-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 460.42, ALogP 5.15, HBA 7, HBD 2, PSA 92.69, QED 0.4
Compound (SMILES): O=C(Nc1nsc(-c2cccc(OC(F)(F)F)c2F)n1)c1ccc(Nc2ccncn2)cc1
InChIKey: FFTWKETVMBGJPF-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 476.42, ALogP 5.03, HBA 8, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): O=C(Nc1ccn(-c2cccc(C(F)(F)F)c2F)n1)c1ccc(Nc2ccncn2)cc1
InChIKey: OPRMIXAWPIWXLN-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.38, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): O=C(Nc1ccn(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccncn2)cc1
InChIKey: FYGMWSWYZJZJRK-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.38, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): O=C(Nc1cnn(-c2ccc(Cl)c(Cl)c2)c1)c1ccc(Nc2ccncn2)cc1
InChIKey: RCVCFBGHEYBZLH-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 425.28, ALogP 4.97, HBA 6, HBD 2, PSA 84.73, QED 0.47
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(F)(F)F)c2F)c1)c1ccc(Nc2ccncn2)cc1
InChIKey: SUZLKSUOSWNQIM-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 442.38, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): O=C(Nc1cnn(-c2ccc(F)c(C(F)(F)F)c2)c1)c1ccc(Nc2ccncn2)cc1
InChIKey: KGCHFRYEWSCQCU-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 442.38, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: KXEJVZKQEBAGBL-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 373.44, ALogP 4.6, HBA 6, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): O=C(Nc1cc(-c2ccc(Cl)cc2)ns1)c1ccc(Nc2ccncn2)cc1
InChIKey: MIRIQDNYZAFVFI-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 407.89, ALogP 5.25, HBA 6, HBD 2, PSA 79.8, QED 0.47
Compound (SMILES): O=C(Nc1coc(-c2cccc(C(F)(F)F)c2F)n1)c1ccc(Nc2ccncn2)cc1
InChIKey: ILSLWQOFMXFORO-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.36, ALogP 5.29, HBA 6, HBD 2, PSA 92.94, QED 0.41
Compound (SMILES): O=C(Nc1coc(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccncn2)cc1
InChIKey: YNNMXZUSAXMIFN-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.36, ALogP 5.29, HBA 6, HBD 2, PSA 92.94, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1)c1ccc(Nc2cc(NCCO)ncn2)cc1
InChIKey: ZQQCWYBWBQMAOD-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.48, ALogP 4.55, HBA 9, HBD 4, PSA 124.95, QED 0.25
Compound (SMILES): CN(CCO)c1cc(Nc2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)ns3)cc2)ncn1
InChIKey: ZMFMWVFNCBQMKL-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 533.51, ALogP 4.58, HBA 9, HBD 3, PSA 116.16, QED 0.28
Compound (SMILES): COCCN(C)c1cc(Nc2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)ns3)cc2)ncn1
InChIKey: RNDKLAJBVAMORT-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 547.54, ALogP 5.23, HBA 9, HBD 2, PSA 105.16, QED 0.27
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1)c1ccc(Nc2cc(N3CCC3)ncn2)cc1
InChIKey: MNSMNOIUJSIXIG-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 515.5, ALogP 5.36, HBA 8, HBD 2, PSA 95.93, QED 0.33
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1)c1ccc(Nc2cc(N3CC(O)C3)ncn2)cc1
InChIKey: JOVDVIIPDXZESZ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.5, ALogP 4.33, HBA 9, HBD 3, PSA 116.16, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1)c1ccc(Nc2cc(N(CCCO)CCCO)ncn2)cc1
InChIKey: YLSRHVNTCSEDDC-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 591.59, ALogP 4.72, HBA 10, HBD 4, PSA 136.39, QED 0.17
Compound (SMILES): CN(c1cc(Nc2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)ns3)cc2)ncn1)C(CO)NO
InChIKey: SACDXDHIZMPDAD-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 564.53, ALogP 3.88, HBA 11, HBD 5, PSA 148.42, QED 0.12
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: Displacement of fluorescent dansyl sarcosine from human serum albumin site II on subdomain IIIA
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 415.43, ALogP 1.53, HBA 6, HBD 2, PSA 136.8, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: NJZDOFVELZGWJL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of fluorescent dansyl sarcosine from human serum albumin site II on subdomain IIIA
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.42, ALogP 1.66, HBA 5, HBD 2, PSA 113.01, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)O)c1
InChIKey: BERRVVQTWCKFNL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of fluorescent dansyl sarcosine from human serum albumin site II on subdomain IIIA
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.44, ALogP 1.97, HBA 5, HBD 2, PSA 113.01, QED 0.79
Compound (SMILES): CN(C)c1cc(Nc2ccc(C(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)ns3)cc2)ncn1
InChIKey: ZOTXREFTVLTGPQ-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.49, ALogP 5.21, HBA 8, HBD 2, PSA 95.93, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)O)c1
InChIKey: QBSRHMDOTXMJFB-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of fluorescent dansyl sarcosine from human serum albumin site II on subdomain IIIA
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 420.44, ALogP 1.67, HBA 6, HBD 2, PSA 122.24, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: FOZRMZPEXBVRTG-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of fluorescent dansyl sarcosine from human serum albumin site II on subdomain IIIA
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 408.41, ALogP 1.8, HBA 5, HBD 2, PSA 113.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: TXMDOKVDIKGPBL-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of fluorescent dansyl sarcosine from human serum albumin site II on subdomain IIIA
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 424.86, ALogP 2.31, HBA 5, HBD 2, PSA 113.01, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: IEXBFZKQQYNEHO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of fluorescent dansyl sarcosine from human serum albumin site II on subdomain IIIA
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 469.31, ALogP 2.42, HBA 5, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: DYBPFBXLALHECC-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Displacement of fluorescent dansyl sarcosine from human serum albumin site II on subdomain IIIA
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 435.41, ALogP 1.57, HBA 7, HBD 2, PSA 156.15, QED 0.51
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 by ECL based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 385.46, ALogP 4.01, HBA 4, HBD 0, PSA 35.91, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@@H]1CCN1C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: MGPBURRMQUQIAY-XQKZFRNSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 585.7, ALogP 2.74, HBA 6, HBD 4, PSA 128.2, QED 0.29
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: NCENGFDAAPLRTP-KNGUAOONSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 599.73, ALogP 3.13, HBA 6, HBD 4, PSA 128.2, QED 0.28
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: KGRLCSVXOMUGDP-KLGUSJHVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 613.75, ALogP 3.52, HBA 6, HBD 4, PSA 128.2, QED 0.28
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485, ALogP 4.13, HBA 5, HBD 0, PSA 56.22, QED 0.59
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CCC1(C)C
InChIKey: ASGMYMLQCXQIRS-CLOKWESESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 627.78, ALogP 3.77, HBA 6, HBD 4, PSA 128.2, QED 0.27
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 529.45, ALogP 4.24, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)COC1(C)C
InChIKey: CZOAKHMDOFGLRT-KHKYQDNNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 629.75, ALogP 3.1, HBA 7, HBD 4, PSA 137.43, QED 0.27
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.56, ALogP 3.47, HBA 5, HBD 0, PSA 56.22, QED 0.65
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)COC12CCCC2
InChIKey: AIKBIBDIKZRNKV-YVUAREEGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 655.79, ALogP 3.64, HBA 7, HBD 4, PSA 137.43, QED 0.26
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)C(=O)N1COC2(CCCC2)[C@H]1C(=O)NCc1c(Cl)cccc1Cl
InChIKey: WGYCAHAFFWMLCV-WNPKSRSGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 696.63, ALogP 4.33, HBA 7, HBD 4, PSA 137.43, QED 0.25
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 518.56, ALogP 4.49, HBA 5, HBD 0, PSA 56.22, QED 0.51
Compound (SMILES): Cc1noc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)COC12CCCC2
InChIKey: WLSFSMDYWCPRCG-WGHHUXKWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 646.74, ALogP 2.63, HBA 9, HBD 4, PSA 163.46, QED 0.26
Compound (SMILES): Cc1nsc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)COC12CCCC2
InChIKey: DTYAWJGGKJDKPH-WGHHUXKWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 662.81, ALogP 3.09, HBA 9, HBD 4, PSA 150.32, QED 0.26
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 kinesin spindle protein by ATPase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 by ECL based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 by ECL based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 by ECL based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.59, ALogP 1.85, HBA 6, HBD 3, PSA 117.42, QED 0.51