lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: XHSRFVQGNJCGAD-GUDVDZBRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.57, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CC(C)(C)Oc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1
InChIKey: OAIALYFMHHTONS-HCGLCNNCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3161 nM (pChEMBL 5.5)
Descriptors: MW 506.69, ALogP 4.69, HBA 6, HBD 1, PSA 66.93, QED 0.59
Compound (SMILES): CO[C@@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: XHSRFVQGNJCGAD-FHWLQOOXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 252.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.57, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1
InChIKey: LWUHTASBTHFHOH-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 242.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.64, ALogP 3.07, HBA 6, HBD 1, PSA 74.77, QED 0.67
Compound (SMILES): COC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ROGRQIGZHYODFP-JUUMZCOKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 801.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.59, ALogP 2.63, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): CC[C@@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: JBVSQYZVCXMFCI-VAMGGRTRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 842.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 430.59, ALogP 2.36, HBA 6, HBD 2, PSA 77.93, QED 0.66
Compound (SMILES): O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: AVJAAHWPEDARHN-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 408.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.6, ALogP 2.51, HBA 6, HBD 2, PSA 77.93, QED 0.68
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: Inhibition of human PI3K-delta using PIP2 as substrate in presence of gamma[32P]ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Biochemical Assays: Compounds of the invention were tested for inhibitory activity and potency against PI3Kδ.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Biochemical Assays: Compounds of the invention were tested for inhibitory activity and potency against PI3Kδ.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: 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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 518.5, ALogP 5.99, HBA 6, HBD 3, PSA 108.9, QED 0.26
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 = 260 nM (pChEMBL 6.579999923706055)
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: 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 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: 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 = 1.4 nM (pChEMBL 8.850000381469727)
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: 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 = 3989 nM (pChEMBL 5.400000095367432)
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: 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 = 2011 nM (pChEMBL 5.699999809265137)
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: 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 = 10000 nM (pChEMBL 5)
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: 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 = 2200 nM (pChEMBL 5.659999847412109)
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: 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 = 10000 nM (pChEMBL 5)
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: 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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.53, ALogP 5.28, HBA 6, HBD 3, PSA 108.9, QED 0.32
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.01 nM (pChEMBL 9)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 7.32 nM (pChEMBL 8.130000114440918)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 9.15 nM (pChEMBL 8.039999961853027)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.84 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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
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](CC(N)=O)C(=O)O
InChIKey: IZTQESQONZUFKI-HZMBPMFUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 4.76 nM (pChEMBL 8.319999694824219)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 7.19 nM (pChEMBL 8.140000343322754)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 7.36 nM (pChEMBL 8.130000114440918)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
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): 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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 507.54, ALogP 2.64, HBA 7, HBD 5, PSA 179.87, QED 0.13
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-BBRMVZONSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 507.54, ALogP 2.64, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CCC[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DCNHFHNFBDBZOO-DOMZBBRYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 493.51, ALogP 2.39, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CCC[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DCNHFHNFBDBZOO-WFASDCNBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 493.51, ALogP 2.39, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)c(F)c2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: ZOLQRFPIPJIMES-RJSPSEDBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
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)cc2Cl)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: LUUHMTNJGRGXDT-NCWAPJAISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 481.91, ALogP 2.13, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)s2)c(F)c1
InChIKey: HCTJKQXXQCXJBI-LBPRGKRZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 451.43, ALogP 1.37, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): CCCC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: HPZAOOFNYDCJTF-VYIIXAMBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 475.52, ALogP 2.25, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CCCC(C(=O)O)C1
InChIKey: NVELFZVOVGFYMQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 461.52, ALogP 2.89, HBA 6, HBD 3, PSA 133.78, QED 0.25
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: HFAXBOJZTCZEBE-NCWAPJAISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 437.45, ALogP 1.13, HBA 7, HBD 5, PSA 162.8, QED 0.17
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)s2)c(F)c1
InChIKey: HCTJKQXXQCXJBI-GFCCVEGCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 451.43, ALogP 1.37, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N(CCC(=O)O)CC(=O)O)s2)c(F)c1
InChIKey: BPRMXTWEHUUNPK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 465.46, ALogP 1.71, HBA 7, HBD 4, PSA 171.08, QED 0.17
Compound (SMILES): C=CCN(CC(=O)O)C(=O)CCc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1
InChIKey: UZIOSSRZPQCJLE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 433.46, ALogP 2.42, HBA 6, HBD 3, PSA 133.78, QED 0.17
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: SJXWQWQXFQBIDH-SBNLOKMTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 483.52, ALogP 0.89, HBA 8, HBD 5, PSA 196.94, QED 0.11
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1)C(=O)NCP(=O)(O)O
InChIKey: XWELLMORAXLSNJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.4, ALogP 1.68, HBA 6, HBD 5, PSA 162.8, QED 0.14