lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: TWLUHIZKDUPYPV-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assays: Compounds of the invention were tested for inhibitory activity and potency against PI3Kδ.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.87, ALogP 4.55, HBA 7, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F
InChIKey: XSSYYHQNXNHAIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K-delta using PIP2 as substrate in presence of gamma[32P]ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.87, ALogP 4.55, HBA 7, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: WSFYPJICJPIWOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K-delta using PIP2 as substrate in presence of gamma[32P]ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.45, ALogP 4.2, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F
InChIKey: IKQQCPGYCMFUKJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.5, ALogP 5.99, HBA 6, HBD 3, PSA 108.9, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cnccc3Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BDFDCJSRXHAJMN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition Assay (c-Kit): Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/pdf/KP_Protocol—121506.pdf).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 572.05, ALogP 5.69, HBA 8, HBD 3, PSA 138.86, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: SPJYYHRCQGVTHT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition Assay (c-Kit): Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/pdf/KP_Protocol—121506.pdf).
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 572.05, ALogP 5.69, HBA 8, HBD 3, PSA 138.86, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HQRNMDOTLJWYAC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition Assay (c-Kit): Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/pdf/KP_Protocol—121506.pdf).
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 472.94, ALogP 5.02, HBA 6, HBD 3, PSA 108.9, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)C(C)Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WKTBMWCHAMDMIB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 184.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 486.96, ALogP 5.41, HBA 6, HBD 3, PSA 108.9, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: CSQMNCNSZXFMCT-FNORWQNLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay (KDR): Compounds may be screened for their ability to inhibit KDR using a standard coupled enzyme assay (Fox et al., Protein Sci., (1998) 7, 2249).
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 575.6, ALogP 5.92, HBA 7, HBD 3, PSA 112.14, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WIVJEMFJDXIPRD-FNORWQNLSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 575.6, ALogP 5.92, HBA 7, HBD 3, PSA 112.14, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ZKFZKBXDZAXEBR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 540.93, ALogP 6.04, HBA 6, HBD 3, PSA 108.9, QED 0.25
Compound (SMILES): C=CC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: KOFQUECXGWLVGA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 464.53, ALogP 4.65, HBA 6, HBD 3, PSA 108.9, QED 0.33
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: BQQNUYWCLMCSAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 486.56, ALogP 4.73, HBA 7, HBD 3, PSA 125.97, QED 0.33
Compound (SMILES): C=CC(=O)N1CCc2cc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)ccc2C1
InChIKey: PUEYPRPLOZAKPF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.57, ALogP 4.91, HBA 6, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(C)cc(-c4cccnc4)n3)c2)cc1
InChIKey: TWVTXRXQEBZPJT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 464.53, ALogP 5.28, HBA 6, HBD 3, PSA 108.9, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: OBVGUGMMQRPNKS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 172.94 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.5, ALogP 4.97, HBA 6, HBD 3, PSA 108.9, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3C(=O)C=CC3=O)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: DIVVSBMSSSTKSJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
Measurement: IC50 = 10.69 nM (pChEMBL 7.96999979019165)
Descriptors: MW 490.52, ALogP 4.27, HBA 7, HBD 2, PSA 117.18, QED 0.37
Compound (SMILES): CN(Cc1cnc[nH]1)c1cccc(F)c1
InChIKey: ZTGLLOHUTAHVAR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 205.24, ALogP 2.19, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cccc(C)c1
InChIKey: DYSWKCPZNKWWEJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 215.3, ALogP 2.74, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): C[C@H]1CC[C@H](n2cnc(CC(C(=O)O)N3CC[C@H](N)C3)c2)CC1
InChIKey: VWNRFOAGDPZBET-ALLFYKQTSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 320.44, ALogP 1.66, HBA 5, HBD 2, PSA 84.38, QED 0.86
Compound (SMILES): CC1(C)CCCC(n2cnc(CC(CCCN)C(=O)O)c2)C1
InChIKey: ILWZFIDDSWMJSL-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 307.44, ALogP 3.01, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): C[C@H](CN)C[C@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O
InChIKey: OMGSNJPCQBNRPB-AYDFFVQHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 307.44, ALogP 2.86, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): C[C@H](CN)C[C@@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O
InChIKey: OMGSNJPCQBNRPB-YXWQFLTLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 307.44, ALogP 2.86, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): C[C@@H](CN)C[C@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O
InChIKey: OMGSNJPCQBNRPB-IXYNUQLISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 307.44, ALogP 2.86, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): CCC(CN)CC(Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O
InChIKey: XGTOBTPXSATSQK-QHEDMNIESA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 321.47, ALogP 3.25, HBA 4, HBD 2, PSA 81.14, QED 0.77
Compound (SMILES): NCCCC(Cc1cn([C@H]2CC[C@@H](O)CC2)cn1)C(=O)O
InChIKey: CEXOYROFZTUKIF-QXMXGUDHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 295.38, ALogP 1.34, HBA 5, HBD 3, PSA 101.37, QED 0.7
Compound (SMILES): NCCCC(Cc1cn([C@H]2CC[C@H](Oc3ccncc3)CC2)cn1)C(=O)O
InChIKey: WYBOFISFENYTDE-DNLFPKPLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 372.47, ALogP 2.82, HBA 6, HBD 2, PSA 103.26, QED 0.7
Compound (SMILES): C[C@H]1CC[C@@H](n2cnc(CC(CCCN)C(=O)O)c2)CC1
InChIKey: AEHFUSPLVGWEEP-UYULQCGDSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 293.41, ALogP 2.62, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): C[C@@H](CN)C[C@@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O
InChIKey: OMGSNJPCQBNRPB-HGTKMLMNSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 307.44, ALogP 2.86, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NRFIREHTDRUARE-PLWJUESGSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 401.38, ALogP 0.75, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NCC(=O)O
InChIKey: OWPDXZWOFGNFBB-CSKARUKUSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 371.35, ALogP 1.39, HBA 6, HBD 4, PSA 155.71, QED 0.19
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O
InChIKey: LZENIMADVPMVOA-CMDGGOBGSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 314.3, ALogP 2.27, HBA 5, HBD 3, PSA 126.61, QED 0.26
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NCC(=O)O
InChIKey: NTYXHZQEBOMOFW-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 373.37, ALogP 1.16, HBA 6, HBD 4, PSA 155.71, QED 0.23
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: ZOPYDNVNOVCPEI-SBNLOKMTSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 403.39, ALogP 0.52, HBA 7, HBD 5, PSA 175.94, QED 0.17
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O
InChIKey: NLQVBTOKJAZOCJ-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 316.31, ALogP 2.05, HBA 5, HBD 3, PSA 126.61, QED 0.32
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N(CCCO)CC(=O)O
InChIKey: IBOMNIULXQUTNH-ACCUITESSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 429.43, ALogP 1.48, HBA 7, HBD 4, PSA 167.15, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N(CCCO)CC(=O)O
InChIKey: UWJTXKREKAAFAE-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 431.45, ALogP 1.26, HBA 7, HBD 4, PSA 167.15, QED 0.18
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N(CCO)Cc1ccccc1
InChIKey: VCDUEKMYTXPHEH-BMRADRMJSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 447.49, ALogP 3.21, HBA 6, HBD 3, PSA 129.85, QED 0.15
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N(CCCO)CCC(=O)O
InChIKey: YTUXLZZWBQVBTG-BUHFOSPRSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 443.46, ALogP 1.87, HBA 7, HBD 4, PSA 167.15, QED 0.13
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](C(=O)O)C(C)O
InChIKey: IIOSHSXDCZLCQH-VOGYTRHSSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 415.4, ALogP 1.14, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OQIOMHVSRCEPSQ-MHTVFEQDSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 445.43, ALogP 1.4, HBA 7, HBD 5, PSA 193.01, QED 0.15
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](C(=O)O)C(C)O
InChIKey: MSXNXYZQFJXAKW-PRDDCLIZSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 417.42, ALogP 0.91, HBA 7, HBD 5, PSA 175.94, QED 0.17
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NCCC(=O)O
InChIKey: ZBWKMLRIONLIIC-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 387.39, ALogP 1.55, HBA 6, HBD 4, PSA 155.71, QED 0.22
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: SZJWWBVFVRUWES-SBNLOKMTSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 431.4, ALogP 1.01, HBA 7, HBD 5, PSA 193.01, QED 0.16
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: SZHLJUMUJCYLMK-PVQCJRHBSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 413.43, ALogP 2.04, HBA 6, HBD 3, PSA 146.92, QED 0.27
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIKey: VBZWDZBEMAXYPI-ZUZSALNQSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.43, ALogP 1.01, HBA 7, HBD 4, PSA 167.15, QED 0.22
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIKey: VBZWDZBEMAXYPI-DKGPUHFJSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 429.43, ALogP 1.01, HBA 7, HBD 4, PSA 167.15, QED 0.22
Compound (SMILES): C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: IZTQESQONZUFKI-YGRLFVJLSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 430.42, ALogP 0.41, HBA 7, HBD 5, PSA 198.8, QED 0.15
Compound (SMILES): C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: IZTQESQONZUFKI-HZMBPMFUSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.42, ALogP 0.41, HBA 7, HBD 5, PSA 198.8, QED 0.15
Compound (SMILES): C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OXVOIWYRXPRXGD-ABAIWWIYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 444.44, ALogP 0.8, HBA 7, HBD 5, PSA 198.8, QED 0.14
Compound (SMILES): C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OXVOIWYRXPRXGD-NHYWBVRUSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 444.44, ALogP 0.8, HBA 7, HBD 5, PSA 198.8, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N(CC(=O)O)CC(=O)O
InChIKey: GTJNXXKNXAEKAD-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 431.4, ALogP 0.96, HBA 7, HBD 4, PSA 184.22, QED 0.18
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIKey: OQIOMHVSRCEPSQ-JOPIAHFSSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 445.43, ALogP 1.4, HBA 7, HBD 5, PSA 193.01, QED 0.15
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: SZJWWBVFVRUWES-LNUXAPHWSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 431.4, ALogP 1.01, HBA 7, HBD 5, PSA 193.01, QED 0.16
Compound (SMILES): CCC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O
InChIKey: VVLASUBZKSUGQT-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 330.34, ALogP 2.44, HBA 5, HBD 3, PSA 126.61, QED 0.31
Compound (SMILES): CC[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIKey: UFCMIORKELZNIA-MLGOLLRUSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 459.46, ALogP 1.79, HBA 7, HBD 5, PSA 193.01, QED 0.14
Compound (SMILES): CCC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: VZLDWAUEVAUTSW-JOPIAHFSSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.43, ALogP 1.4, HBA 7, HBD 5, PSA 193.01, QED 0.15
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CC(=O)O)o2)cc1
InChIKey: WBQDRVLVSBHTGT-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 288.26, ALogP 1.41, HBA 5, HBD 3, PSA 126.61, QED 0.33
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)o1)C(=O)O
InChIKey: DUCJOCFUUOTITC-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 334.3, ALogP 2.19, HBA 5, HBD 3, PSA 126.61, QED 0.32
Compound (SMILES): CCCC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O
InChIKey: YXPRFFNVPAGVIO-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 344.37, ALogP 2.83, HBA 5, HBD 3, PSA 126.61, QED 0.29
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)o1)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: DNYIAXWWSUGOGI-WCRCJTMVSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 449.39, ALogP 1.14, HBA 7, HBD 5, PSA 193.01, QED 0.15
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)S(=O)(=O)O
InChIKey: ITZRBSPXELDJCI-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 352.37, ALogP 1.6, HBA 6, HBD 3, PSA 143.68, QED 0.24
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)O)o2)cc1
InChIKey: HQGRIKHQMFOQEJ-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 302.29, ALogP 1.8, HBA 5, HBD 3, PSA 126.61, QED 0.32
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: OJLOAPPEYJCQFX-ZDUSSCGKSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 417.37, ALogP 0.76, HBA 7, HBD 5, PSA 193.01, QED 0.16
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: TVFBIHLGSAPFRF-LBPRGKRZSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 403.35, ALogP 0.37, HBA 7, HBD 5, PSA 193.01, QED 0.17
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)NCC(=O)O
InChIKey: ORIXUOJACQINEN-CSKARUKUSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 387.42, ALogP 1.86, HBA 6, HBD 4, PSA 142.57, QED 0.19
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: YYWBBLNCZBADRS-PLWJUESGSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 417.44, ALogP 1.22, HBA 7, HBD 5, PSA 162.8, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)O
InChIKey: OSXWFMAUTQKVIB-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 332.38, ALogP 2.51, HBA 5, HBD 3, PSA 113.47, QED 0.33
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N(CCCO)CCS(=O)(=O)O
InChIKey: HESPFXXTEAPSNR-BUHFOSPRSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 495.58, ALogP 1.75, HBA 8, HBD 4, PSA 171.08, QED 0.09
Compound (SMILES): C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2[N+](=O)[O-])s1)C(=O)O
InChIKey: YIGYWYRLQOYYSK-SOFGYWHQSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 375.36, ALogP 2.65, HBA 7, HBD 3, PSA 156.61, QED 0.13
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2[N+](=O)[O-])s1)C(=O)N(CCCO)CC(=O)O
InChIKey: UMKDPGBFQCLKCM-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 492.51, ALogP 1.63, HBA 9, HBD 4, PSA 197.15, QED 0.08
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)NCC(=O)O
InChIKey: ISYNRVLFJWYDPA-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 389.43, ALogP 1.63, HBA 6, HBD 4, PSA 142.57, QED 0.23
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Br)s1)C(=O)O
InChIKey: CVTFPJOXXMGELG-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 411.28, ALogP 3.28, HBA 5, HBD 3, PSA 113.47, QED 0.29
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)O
InChIKey: LRYCCXCWOKPCPE-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 366.83, ALogP 3.17, HBA 5, HBD 3, PSA 113.47, QED 0.31
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: ROLFUJWXUIPIFT-SBNLOKMTSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 447.47, ALogP 1.47, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)O
InChIKey: XSTMCTGXVAPZAT-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 350.37, ALogP 2.65, HBA 5, HBD 3, PSA 113.47, QED 0.32
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: CAZDAAGVXGRUJG-NCWAPJAISA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 465.46, ALogP 1.61, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: AOURNCMLYSCKQM-SBNLOKMTSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 479.49, ALogP 2, HBA 7, HBD 5, PSA 179.87, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: CAZDAAGVXGRUJG-WCRCJTMVSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 465.46, ALogP 1.61, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: ROLFUJWXUIPIFT-LNUXAPHWSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 447.47, ALogP 1.47, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)c(F)c2)s1)C(=O)O
InChIKey: RKCUDMPDZXZHNG-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 350.37, ALogP 2.65, HBA 5, HBD 3, PSA 113.47, QED 0.32
Compound (SMILES): C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O
InChIKey: NLQVBTOKJAZOCJ-SECBINFHSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 316.31, ALogP 2.05, HBA 5, HBD 3, PSA 126.61, QED 0.32
Compound (SMILES): C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O
InChIKey: NLQVBTOKJAZOCJ-VIFPVBQESA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 316.31, ALogP 2.05, HBA 5, HBD 3, PSA 126.61, QED 0.32
Compound (SMILES): C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: SZJWWBVFVRUWES-HZMBPMFUSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.4, ALogP 1.01, HBA 7, HBD 5, PSA 193.01, QED 0.16
Compound (SMILES): C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: SZJWWBVFVRUWES-YGRLFVJLSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 431.4, ALogP 1.01, HBA 7, HBD 5, PSA 193.01, QED 0.16
Compound (SMILES): C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: SZJWWBVFVRUWES-IINYFYTJSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 431.4, ALogP 1.01, HBA 7, HBD 5, PSA 193.01, QED 0.16
Compound (SMILES): C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: SZJWWBVFVRUWES-QMTHXVAHSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 431.4, ALogP 1.01, HBA 7, HBD 5, PSA 193.01, QED 0.16
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NCCc1ccccc1
InChIKey: FCUZICMQZZVVKV-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 419.48, ALogP 3.32, HBA 5, HBD 3, PSA 118.41, QED 0.21
Compound (SMILES): CC(C)CCNC(=O)C(C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1
InChIKey: DERFIIKIOBAIAV-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 385.46, ALogP 3.12, HBA 5, HBD 3, PSA 118.41, QED 0.27
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NCCN(C)C
InChIKey: ZKBYUPYHRZGBNO-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 386.45, ALogP 1.64, HBA 6, HBD 3, PSA 121.65, QED 0.26
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NCCO
InChIKey: SJDVUGBPQDFAAN-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 359.38, ALogP 1.07, HBA 6, HBD 4, PSA 138.64, QED 0.24
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N1CCCC1
InChIKey: RDNPZJNRANZTQK-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 369.42, ALogP 2.58, HBA 5, HBD 2, PSA 109.62, QED 0.35
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N1CCCC(C(=O)O)C1
InChIKey: YYZHMTSKPMAKTP-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.46, ALogP 2.28, HBA 6, HBD 3, PSA 146.92, QED 0.27
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N(CCC(=O)O)CC(=O)O)o2)cc1
InChIKey: ZAHQADWFJNBMHZ-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.4, ALogP 1.1, HBA 7, HBD 4, PSA 184.22, QED 0.17
Compound (SMILES): C=CCN(CC(=O)O)C(=O)CCc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1
InChIKey: ZSKDQJSQEBEQNE-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 399.4, ALogP 1.81, HBA 6, HBD 3, PSA 146.92, QED 0.18
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NCP(=O)(O)O
InChIKey: UQJFWFIQOFOONB-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.34, ALogP 1.21, HBA 6, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: GMPGZCBUDQFBOG-SBNLOKMTSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 467.46, ALogP 0.42, HBA 8, HBD 5, PSA 210.08, QED 0.11
Compound (SMILES): CC(CCC(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1
InChIKey: CJKXPYNCSTWWBN-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 344.37, ALogP 2.83, HBA 5, HBD 3, PSA 126.61, QED 0.29
Compound (SMILES): CC(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1
InChIKey: DNTBEYIBOAUAAQ-INSVYWFGSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 459.46, ALogP 1.79, HBA 7, HBD 5, PSA 193.01, QED 0.14
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CC(CCC(=O)O)C(=O)O)o2)cc1
InChIKey: RNXYWZSBKYGCIA-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 374.35, ALogP 1.89, HBA 6, HBD 4, PSA 163.91, QED 0.22
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CC(CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: XFSYPERSORGYFV-CVRLYYSRSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 489.44, ALogP 0.85, HBA 8, HBD 6, PSA 230.31, QED 0.1
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2)co1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: QJETVBPZMLIIAY-WRXSAAJRSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 431.4, ALogP 1.01, HBA 7, HBD 5, PSA 193.01, QED 0.16
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)co1)C(=O)O
InChIKey: MYTYNVXZNFHGKO-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 334.3, ALogP 2.19, HBA 5, HBD 3, PSA 126.61, QED 0.32
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2)co1)C(=O)NCP(=O)(O)O
InChIKey: LOWLDMCYLNRGLG-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.34, ALogP 1.21, HBA 6, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2)co1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: IQPXYZGNZYHQQF-WRXSAAJRSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 467.46, ALogP 0.42, HBA 8, HBD 5, PSA 210.08, QED 0.11
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)co1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: WPJPRSALESMYJQ-RJSPSEDBSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 449.39, ALogP 1.14, HBA 7, HBD 5, PSA 193.01, QED 0.15
Compound (SMILES): CC(Cc1coc(C(=O)Oc2ccc(C(=N)N)cc2)c1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: GLUNNQRGCXKATF-SBNLOKMTSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 431.4, ALogP 1.01, HBA 7, HBD 5, PSA 193.01, QED 0.16
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)o2)cc1
InChIKey: BLKGMXVBRRZSBK-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.42, ALogP 2.11, HBA 7, HBD 5, PSA 193.01, QED 0.14
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)NCC(=O)O)cc3)o2)cc1
InChIKey: CZBSDTNUHWITEX-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 407.38, ALogP 2.26, HBA 6, HBD 4, PSA 155.71, QED 0.2
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)NCP(=O)(O)O)cc3)o2)cc1
InChIKey: MACKSNDBMYURRZ-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 443.35, ALogP 2.31, HBA 6, HBD 5, PSA 175.94, QED 0.12
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c3)o2)cc1
InChIKey: AHMVMZSRXLKIHQ-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.42, ALogP 2.11, HBA 7, HBD 5, PSA 193.01, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O[C@H](CC(=O)O)C(=O)O
InChIKey: SHOHSFAXTYSWOS-GENIYJEYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 432.39, ALogP 1.43, HBA 8, HBD 4, PSA 190.21, QED 0.18
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)SC(CC(=O)O)C(=O)O
InChIKey: MFFDPIJWPIGJHU-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 448.45, ALogP 2.15, HBA 8, HBD 4, PSA 180.98, QED 0.18
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NN(CC(=O)O)CC(=O)O
InChIKey: VEXHIVBEBWRFJD-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 446.42, ALogP 0.46, HBA 8, HBD 5, PSA 196.25, QED 0.11
Compound (SMILES): C/C(=C\c1nc(C(=O)Oc2ccc(C(=N)N)cc2)cs1)C(=O)N(CCCO)CC(=O)O
InChIKey: SBYSYEMARSDRIB-FMIVXFBMSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 446.49, ALogP 1.35, HBA 8, HBD 4, PSA 166.9, QED 0.14
Compound (SMILES): C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: CAZDAAGVXGRUJG-RNCFNFMXSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.46, ALogP 1.61, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): CC(C)C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: JRFWEPKREKVKLE-CJNGLKHVSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition Assay: Inhibition assay using human enteropeptidase.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 507.54, ALogP 2.64, HBA 7, HBD 5, PSA 179.87, QED 0.13