lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(O)C[C@@](N)(c2ccc(-c3nc4ccc5nnc(C(F)F)n5c4cc3-c3ccccc3)cc2)C1
InChIKey: MWUMSPLWAFDYMT-MCZWQBSQSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.51, ALogP 5.25, HBA 6, HBD 2, PSA 89.33, QED 0.37
Compound (SMILES): N=C(c1ccccc1)n1c(=N)ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc21
InChIKey: OJYYSYFDWJGZQE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 469.59, ALogP 6.06, HBA 5, HBD 3, PSA 91.54, QED 0.22
Compound (SMILES): N=c1ccc2nc(-c3ccc(C4(NC(=O)Cc5cccnc5)CCC4)cc3)c(-c3ccccc3)cc2n1C(N)=O
InChIKey: FMFQPADNNUZVJK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 528.62, ALogP 4.91, HBA 6, HBD 3, PSA 126.75, QED 0.29
Compound (SMILES): N[C@]1(c2ccc(-c3nc4ccc5nnc(C6NCNN6)n5c4cc3-c3ccccc3)cc2)C[C@](O)(C2CC2)C1
InChIKey: ZRAVSJSOSCTVLX-NKGMRHDPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 518.63, ALogP 3.35, HBA 9, HBD 5, PSA 125.42, QED 0.24
Compound (SMILES): N[C@]1(c2ccc(-c3nc4ccc5nnc(C(F)F)n5c4cc3-c3ccccc3)cc2)C[C@](O)(C2CC2)C1
InChIKey: KCSVSPPGRPELGP-OGESRWMOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 497.55, ALogP 5.64, HBA 6, HBD 2, PSA 89.33, QED 0.33
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: VDIYSQAVZINRJH-OBTVHEKISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 469.03, ALogP 4.77, HBA 3, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: PMOLUOITLCQFBE-GLDPYIMESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.01, ALogP 4.48, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)Nc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: BUFFNIJSZBDOGL-VRUMLPLGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 470.01, ALogP 4.78, HBA 3, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CC3(CC[C@H]2NC(=O)c2ccccc2)OCCO3)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: GNWKOBQJXCWAGM-IRYADYCUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 527.06, ALogP 4.13, HBA 5, HBD 2, PSA 88.1, QED 0.63
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CC(=O)CC[C@H]2NC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: RKSUSIWCNBHLHJ-OBTVHEKISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 483.01, ALogP 3.95, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)Nc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: OKNBWALBPLJXKU-OBTVHEKISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 484.04, ALogP 5.17, HBA 3, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): COC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: VCQZWKULQGJYDC-SVMVAKDDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 996.7 nM (pChEMBL 6)
Descriptors: MW 422.95, ALogP 3.7, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2cncnc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: QRZHERVCGUGAEM-BKSPAHHJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 471, ALogP 3.56, HBA 5, HBD 2, PSA 95.42, QED 0.71
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)CCN2CCCCC2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: FZYKNROIARRSKB-JPYHZWLXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 931.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 504.12, ALogP 4.34, HBA 4, HBD 2, PSA 72.88, QED 0.61
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)CCc2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: SJBDICBUQDEIOP-FVVBACEJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.08, ALogP 5.09, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)CO)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: GUWBONYCDVFUHE-SVMVAKDDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 767.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.95, ALogP 2.45, HBA 4, HBD 3, PSA 89.87, QED 0.69
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)[C@H](O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: JUWCRUKNQPMJSF-KVOKEACQSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 857.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.05, ALogP 4.19, HBA 4, HBD 3, PSA 89.87, QED 0.58
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)[C@@H](O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: JUWCRUKNQPMJSF-IMBSWCNGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 580.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 499.05, ALogP 4.19, HBA 4, HBD 3, PSA 89.87, QED 0.58
Compound (SMILES): C[C@@H](O)CNC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: IIIVLZIYPZVTCR-QHCFZIRBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)c2cccc(S(N)(=O)=O)c2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: WMKFYIVKCBIIBN-VRUMLPLGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.08, ALogP 3.03, HBA 5, HBD 3, PSA 129.8, QED 0.54
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)[C@@H]2CC[C@H](O)C2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: SVRPPFJTAYBKIT-KCBVEWRWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.02, ALogP 3.23, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)[C@H]2CC[C@@H](O)C2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: SVRPPFJTAYBKIT-MDJDRZDXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.02, ALogP 3.23, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)c2cccc(C(=O)O)c2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: OPLJFYVVYWAUGH-XXAUWVGASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.01, ALogP 4.08, HBA 4, HBD 3, PSA 106.94, QED 0.58
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)C2CCCC2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: KAZFMAYRFFYJPO-BKSPAHHJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 447.02, ALogP 4.26, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)c2cccc(C(N)=O)c2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: UCHRUAZFWFXKGC-XXAUWVGASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 498.02, ALogP 3.48, HBA 4, HBD 3, PSA 112.73, QED 0.59
Compound (SMILES): [C-]#[N+]c1ccc([C@@]2(O)CCN(C(=O)[C@H]3CCCC[C@H]3NC(=O)c3cccc(C(=O)O)c3)CC2(C)C)cc1
InChIKey: CGWCNYVJFKNNNM-IRYADYCUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 503.6, ALogP 4.37, HBA 4, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC1(C)CN(C(=O)[C@H]2CCCC[C@@]2(C)NC(=O)c2ccccc2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: RTPLCKPBIFDXTA-QPVYNBJUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 483.05, ALogP 5.17, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): C[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)(C)O
InChIKey: VCMFGPLAKZYOMF-SDIFJKIHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay (SPA): CCR1 ligand binding using scintillation proximity assay (SPA).
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 494.08, ALogP 3.8, HBA 4, HBD 4, PSA 101.9, QED 0.5
Compound (SMILES): O=NCc1c(O)ccc2c1OCO2
InChIKey: NGGHNYSLJXMWTL-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 181.15, ALogP 1.39, HBA 5, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): CCOc1ccc2c(c1CN=O)OCO2
InChIKey: NXAGBRVUTFJRIH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.2, ALogP 2.08, HBA 5, HBD 0, PSA 57.12, QED 0.71
Compound (SMILES): C/C=C/C(=O)c1ccc2c(c1CN=O)OCO2
InChIKey: DBTRQEITDOJEFK-NSCUHMNNSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 233.22, ALogP 2.44, HBA 5, HBD 0, PSA 64.96, QED 0.45
Compound (SMILES): O=NCc1c(Br)ccc2c1OCO2
InChIKey: XSBKDHVZNIADMC-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 244.04, ALogP 2.44, HBA 4, HBD 0, PSA 47.89, QED 0.75
Compound (SMILES): CCOc1c(/C=N/O)c(=O)n(C)c(=O)n1C
InChIKey: UKJCHPVMXDSGAD-BJMVGYQFSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 227.22, ALogP -0.71, HBA 7, HBD 1, PSA 85.82, QED 0.42
Compound (SMILES): COc1c(/C=N/O)c(=O)n(C)c(=O)n1C
InChIKey: RGNUPZWFKJTGCL-RUDMXATFSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 213.19, ALogP -1.1, HBA 7, HBD 1, PSA 85.82, QED 0.38
Compound (SMILES): CCCOc1c(/C=N/O)c(=O)n(C)c(=O)n1C
InChIKey: BUSDQWAKRZQEFC-IZZDOVSWSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 241.25, ALogP -0.32, HBA 7, HBD 1, PSA 85.82, QED 0.44
Compound (SMILES): CCOc1c(/C=N/C(C)=O)c(=O)n(C)c(=O)n1C
InChIKey: QWONQMGMTIKOOE-WUXMJOGZSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 253.26, ALogP -0.55, HBA 6, HBD 0, PSA 82.66, QED 0.68
Compound (SMILES): CCCSc1c(/C=N/O)c(=O)n(C)c(=O)n1C
InChIKey: ONCSQZSNWOKSRG-IZZDOVSWSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 257.31, ALogP 0.39, HBA 7, HBD 1, PSA 76.59, QED 0.28
Compound (SMILES): CSc1c(/C=N/O)c(=O)n(C)c(=O)n1C
InChIKey: UWGDXLSOVZQIRL-RUDMXATFSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 229.26, ALogP -0.39, HBA 7, HBD 1, PSA 76.59, QED 0.25
Compound (SMILES): C=CCN(C)c1c(/C=N/O)c(=O)n(C)c(=O)n1C
InChIKey: KLLSYAGVVNNUOL-KPKJPENVSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 252.27, ALogP -0.49, HBA 7, HBD 1, PSA 79.83, QED 0.34
Compound (SMILES): O=NCCCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: OLGIPHPPQCDVAE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition Assay: For determining the SSAO/VAP-1 activity, the colorimetric method described by Holt, A (Holt, A., Biochem. 244, 384, 1997) for monoamine oxidase and analogous enzymes was used.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 292.34, ALogP 4.71, HBA 4, HBD 0, PSA 55.46, QED 0.49
Compound (SMILES): Oc1cc(/C=C/C(=S)NCc2cc(O)c(O)c(O)c2Br)cc(Br)c1O
InChIKey: CIYVRSWUTFVUBD-OWOJBTEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.16, ALogP 3.87, HBA 6, HBD 6, PSA 113.18, QED 0.22
Compound (SMILES): Oc1cc(CNC(=S)/C=C/c2ccc(O)c(O)c2Br)cc(O)c1O
InChIKey: XDDQKKXXQHUUHJ-DUXPYHPUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 412.26, ALogP 3.11, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): Oc1cc(Br)c(/C=C/C(=S)NCc2cc(O)c(O)c(O)c2)cc1O
InChIKey: BOONYZWYEWWWCV-OWOJBTEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.26, ALogP 3.11, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): Oc1cc(CNC(=S)/C=C/c2ccc(O)c(O)c2I)cc(O)c1O
InChIKey: CXMXTHXJRIBGST-DUXPYHPUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.26, ALogP 2.95, HBA 6, HBD 6, PSA 113.18, QED 0.18
Compound (SMILES): Oc1cc(/C=C/C(=S)NCc2ccc(O)c(O)c2O)cc(Br)c1O
InChIKey: SIUHXQQPNZZXDC-DAFODLJHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.26, ALogP 3.11, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): Oc1cc(CNC(=S)/C=C/c2ccc(O)c(O)c2Cl)cc(O)c1O
InChIKey: BTUZULIHWXDRRE-DUXPYHPUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.81, ALogP 3, HBA 6, HBD 6, PSA 113.18, QED 0.28
Compound (SMILES): Oc1cc(CNC(=S)/C=C/c2cc(O)c(O)c(Br)c2Br)cc(O)c1O
InChIKey: GZNGKCMFTUHFDM-OWOJBTEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.16, ALogP 3.87, HBA 6, HBD 6, PSA 113.18, QED 0.22
Compound (SMILES): CN(Cc1cc(O)c(O)c(O)c1)C(=S)/C=C/c1cc(O)c(O)c(Br)c1
InChIKey: ACNQVOSYXGNTSS-NSCUHMNNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.29, ALogP 3.45, HBA 6, HBD 5, PSA 104.39, QED 0.29
Compound (SMILES): CC(NC(=S)/C=C/c1ccc(O)c(O)c1Br)c1cc(O)c(O)c(O)c1
InChIKey: ZPQJNUXIXGANHC-HWKANZROSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.29, ALogP 3.67, HBA 6, HBD 6, PSA 113.18, QED 0.25
Compound (SMILES): C/C(=C\C(=S)NCc1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(Br)c1
InChIKey: KWIFVZNBWHHQCL-KRXBUXKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition Assay: Inhibition assay using IGF1R activity in a cell free kinase assay.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.29, ALogP 3.5, HBA 6, HBD 6, PSA 113.18, QED 0.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: USLDOUJWAMCAGZ-NGYIFUPDSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Enzyme Activity Assay: The fluorogenic substrate used for measuring Der p 1 proteolytic activity was 2-aminobenzoylvalylalanylnorleucylseryl-(3-nitro)tyrosinyl aspartamide.  This compound is internally quenched by fluorescence resonance energy transfer (FRET)(see Zhang, et al., 2007).
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 528.69, ALogP 3.03, HBA 5, HBD 4, PSA 133.47, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccncc1)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: GVPMYIMULSSOQW-AVCGJXAMSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Enzyme Activity Assay: The fluorogenic substrate used for measuring Der p 1 proteolytic activity was 2-aminobenzoylvalylalanylnorleucylseryl-(3-nitro)tyrosinyl aspartamide.  This compound is internally quenched by fluorescence resonance energy transfer (FRET)(see Zhang, et al., 2007).
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 529.68, ALogP 2.42, HBA 6, HBD 4, PSA 146.36, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cnc(-c5ccncc5)s4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IILPTGBUIBISBL-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 533.03, ALogP 2.48, HBA 11, HBD 4, PSA 141.71, QED 0.29
Compound (SMILES): CC1CCC(Cc2nnc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)CC1
InChIKey: AVZWYAFETQBVCF-RRXLKCBLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 483.03, ALogP 2.67, HBA 8, HBD 4, PSA 115.93, QED 0.5
Compound (SMILES): CC(Cc1nnc(Cc2cc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1)c1ccccc1
InChIKey: JMOLHHAEPSINPQ-XLMBDKTDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 491.01, ALogP 2.64, HBA 8, HBD 4, PSA 115.93, QED 0.4
Compound (SMILES): OC[C@H]1OC(c2ccc(Cl)c(Cc3nnc(/C=C/c4ccccc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VNUXWIJXXMVOAN-UUWGDBDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 474.97, ALogP 2.47, HBA 8, HBD 4, PSA 115.93, QED 0.43
Compound (SMILES): OC[C@H]1OC(c2cccc(Cc3nnc(-c4ccccc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XSOOFBUAUWSYQO-FIBJEGPVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.48, ALogP 1.31, HBA 8, HBD 4, PSA 115.93, QED 0.5
Compound (SMILES): OC[C@H]1OC(c2cccc(Cc3nnc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YIBZWDUVRPLGDP-ILNABNIYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 415.47, ALogP 0.71, HBA 9, HBD 4, PSA 128.82, QED 0.48
Compound (SMILES): COC(=O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: WZWBKRSGHGHVDE-SFFUCWETSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.84, ALogP 0.02, HBA 9, HBD 4, PSA 142.23, QED 0.49
Compound (SMILES): CCCCCCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: GCWZCUOXUYWLBK-HFBCXCLPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.02, ALogP 2.98, HBA 8, HBD 4, PSA 125.16, QED 0.33
Compound (SMILES): Cc1cc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)n[nH]c1=O
InChIKey: HJIKMOUKHXAUKZ-UUAJXVIYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.83, ALogP -0.16, HBA 7, HBD 5, PSA 135.9, QED 0.48
Compound (SMILES): Cc1ccc2nc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nnc2c1
InChIKey: GSZOYIPNJQBQLF-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.88, ALogP 1.09, HBA 8, HBD 4, PSA 128.82, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc4ccccc4n3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MCDBNZHKYFDLQH-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.85, ALogP 0.78, HBA 8, HBD 4, PSA 128.82, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nccnn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UOXBOYOMUCYBPH-JZYAIQKZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.79, ALogP -0.37, HBA 8, HBD 4, PSA 128.82, QED 0.58
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nncc(-c4ccccc4)n3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UWMSQTVMOOHUAP-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.89, ALogP 1.3, HBA 8, HBD 4, PSA 128.82, QED 0.46
Compound (SMILES): CC(=O)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: ZJKAWTALVJJWJK-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.83, ALogP -0.17, HBA 9, HBD 4, PSA 145.89, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3nnc(-c4ccco4)s3)cc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JPKGRAKIDUFOFH-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.5, ALogP 2.06, HBA 9, HBD 4, PSA 129.07, QED 0.36
Compound (SMILES): COc1c(Cc2nnc(-c3ccco3)s2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
InChIKey: SKNIJZWNJLTQEZ-SQKWCZRTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 484.53, ALogP 2.07, HBA 10, HBD 4, PSA 138.3, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3nnc(-c4ccco4)s3)c(O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KJEDTVNHQZYWPE-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 470.5, ALogP 1.76, HBA 10, HBD 5, PSA 149.3, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3nnc(-c4ccco4)s3)c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NZIMZUJUWZMVFE-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 454.5, ALogP 2.06, HBA 9, HBD 4, PSA 129.07, QED 0.36
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3nnc(-c4ccco4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FMBSCPNRSQTKCW-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 473.33, ALogP 2.21, HBA 9, HBD 4, PSA 129.07, QED 0.44
Compound (SMILES): COc1cc(Cl)c(Cc2nnc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NAHPWQDDEXNNAT-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition Assay: Inhibition assay using hSGLT2.
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 468.92, ALogP 1.57, HBA 10, HBD 4, PSA 138.3, QED 0.42
Compound (SMILES): c1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIKey: FZJFEUPMGGNDSC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.35, ALogP 4.05, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): c1coc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)c1
InChIKey: NRANZWYAERTHAI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.31, ALogP 3.65, HBA 6, HBD 1, PSA 68.77, QED 0.51
Compound (SMILES): Nc1cc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)ccn1
InChIKey: BXJIETWGIUWWDI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.35, ALogP 3.03, HBA 7, HBD 2, PSA 94.54, QED 0.49
Compound (SMILES): c1c[nH]c(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)c1
InChIKey: QBJOSHQRPDSXHM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.33, ALogP 3.38, HBA 5, HBD 2, PSA 71.42, QED 0.5
Compound (SMILES): Nc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cn1
InChIKey: YARCQAYMYTYGJR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.35, ALogP 3.03, HBA 7, HBD 2, PSA 94.54, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIKey: OPXNDTASKFWXJJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.38, ALogP 4.36, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIKey: JZVZIBRKFRYPGG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 367.46, ALogP 5.35, HBA 5, HBD 1, PSA 55.63, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIKey: STPVIPPHVXTSCO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 379.35, ALogP 5.07, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Clc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIKey: VNYLGAVTAVIYLC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 345.79, ALogP 4.71, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): c1ccc2c(c1)Nc1ncccc1-n1c(-c3ccc4ccccc4c3)nnc1-2
InChIKey: JQJOACFPEKRBKA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 361.41, ALogP 5.21, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Nc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIKey: JMJZSUKTRUJIIQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 326.36, ALogP 3.64, HBA 6, HBD 2, PSA 81.65, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIKey: CINDNKLAVSJIFW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.42, ALogP 4.12, HBA 6, HBD 1, PSA 58.87, QED 0.52
Compound (SMILES): Clc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1Cl
InChIKey: UCJGRBBTDIMPSL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.24, ALogP 5.36, HBA 5, HBD 1, PSA 55.63, QED 0.43
Compound (SMILES): CN1c2ccccc2-c2nnc(-c3ccc4ccccc4c3)n2-c2ccccc21
InChIKey: GYZKXPDUVKUQQZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 374.45, ALogP 5.84, HBA 4, HBD 0, PSA 33.95, QED 0.37
Compound (SMILES): Fc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIKey: HUGZHPVNYMBTJI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 329.34, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Fc1cccc(F)c1-c1nnc2n1-c1cccnc1Nc1ccccc1-2
InChIKey: HKHIQHUKEJSNPY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.33, ALogP 4.33, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Fc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)c(F)c1
InChIKey: GJKHIRMOZAIENN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.33, ALogP 4.33, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Nc1cccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)c1
InChIKey: DKOWWLJOPQFBMG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 326.36, ALogP 3.64, HBA 6, HBD 2, PSA 81.65, QED 0.46
Compound (SMILES): Oc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIKey: MRTZLRZWKJGXCG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.35, ALogP 3.76, HBA 6, HBD 2, PSA 75.86, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3n2-c2ccccc2Nc2ccccc2-3)cc1
InChIKey: CDNKZLQKFGQTPA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.36, ALogP 4.66, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): CN(C)c1ccc(-c2nnc3n2-c2ccccc2Nc2ccccc2-3)cc1
InChIKey: UWEGTRVBWDOQNR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.43, ALogP 4.72, HBA 5, HBD 1, PSA 45.98, QED 0.5
Compound (SMILES): Nc1ccc(-c2nnc3n2-c2ccccc2Nc2ccccc2-3)cc1
InChIKey: SFNNXJCYISJXNW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Biochemical Assay: Biochemical assay using Akt AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.38, ALogP 4.24, HBA 5, HBD 2, PSA 68.76, QED 0.45
Compound (SMILES): CN(C)C(=O)c1ccccc1C1C(C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: UDMBUOHYBXKLPN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 502.64, ALogP 5.4, HBA 5, HBD 0, PSA 74.76, QED 0.33
Compound (SMILES): COc1ccccc1C1C(S(=O)(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1
InChIKey: UPDRUYSWNGGBSI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 467.54, ALogP 4.11, HBA 6, HBD 0, PSA 93.89, QED 0.51
Compound (SMILES): COc1ccccc1C1C(S(C)(=O)=O)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1
InChIKey: SUDGVLGETKIDTK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 439.49, ALogP 3.33, HBA 6, HBD 0, PSA 93.89, QED 0.57
Compound (SMILES): CCOC(=O)C(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3csc(C)c3)cc2)C1c1ccccc1OC
InChIKey: YKGYDTALUZSYBL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 519.62, ALogP 5.16, HBA 7, HBD 0, PSA 89.98, QED 0.23
Compound (SMILES): COCCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1
InChIKey: IQZOFKOKBNLZHH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.56, ALogP 4.56, HBA 7, HBD 0, PSA 98.94, QED 0.23
Compound (SMILES): COCCOc1ncccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1
InChIKey: QIXPGMREOHTNEW-OZAIVSQSSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.6, ALogP 4.64, HBA 7, HBD 0, PSA 85.8, QED 0.25
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: LRHBKNPAGARXSH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 397.5, ALogP 3.92, HBA 5, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)C)C2c2ccccc2OC(C)C)cc1
InChIKey: APNKHTLONHFLJS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 425.55, ALogP 4.69, HBA 5, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: UBRKIHUMTQKGPQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 441.55, ALogP 3.93, HBA 6, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): CSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)C)C2c2ccccc2OCCCO)cc1
InChIKey: XPCGFASPIILZMD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 441.55, ALogP 3.67, HBA 6, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): COCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1
InChIKey: ULMJTQRLTUJPJN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.52, ALogP 4.05, HBA 5, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3OCCCO)cc2)o1
InChIKey: WLLHZBMLGAEZOA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 476.53, ALogP 3.91, HBA 7, HBD 1, PSA 109.94, QED 0.28