lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O.CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GBLCRWYQFLRQIJ-UQKRIMTDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.41, ALogP 1.38, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): CC(=O)O.CC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QUWYBPHMNVNXGD-RSAXXLAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.43, ALogP 1.62, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): CC(=O)O.CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RXYVZXJSTKOGOM-NTISSMGPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 344.46, ALogP 2.01, HBA 3, HBD 3, PSA 99.28, QED 0.52
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCCC2)cc1
InChIKey: XZUZCBTUVKQVFF-FERBBOLQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.5, ALogP 2.55, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIKey: VYWUEGXWUTVWQD-FYZYNONXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.48, ALogP 2.21, HBA 3, HBD 3, PSA 99.28, QED 0.51
Compound (SMILES): CC(=O)O.CCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CTWJOBHBTFCBBW-UQKRIMTDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.4, ALogP 1.46, HBA 3, HBD 3, PSA 82.21, QED 0.55
Compound (SMILES): CC(=O)O.CCCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: KTJFFUIILZULSV-RSAXXLAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 302.42, ALogP 1.85, HBA 3, HBD 3, PSA 82.21, QED 0.53
Compound (SMILES): CC(=O)O.CC(C)CCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OPJHLMCAYZCWIV-NTISSMGPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 316.45, ALogP 2.1, HBA 3, HBD 3, PSA 82.21, QED 0.53
Compound (SMILES): CC(=O)O.CC(C)CCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: SAMUCEBPJHXPEH-LMOVPXPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 330.48, ALogP 2.49, HBA 3, HBD 3, PSA 82.21, QED 0.51
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2CCC2CCCCC2)cc1
InChIKey: CNZNULDWHGKPTL-FYZYNONXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.51, ALogP 3.02, HBA 3, HBD 3, PSA 82.21, QED 0.52
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2CCCc2ccccc2)cc1
InChIKey: FIHSFHLCHHOPHX-BDQAORGHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.49, ALogP 2.68, HBA 3, HBD 3, PSA 82.21, QED 0.5
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: WQGFVHXYRJVGMB-HTKOBJQYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 317.39, ALogP -0.07, HBA 4, HBD 4, PSA 125.3, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)O
InChIKey: PNBJKHBPNIRWAS-RPSZKARGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1052.1
Compound (SMILES): Cc1ccc2[nH]c(CCNC(=O)c3ccc(-n4cnnc4)cc3)nc2c1
InChIKey: ONWRHEPYCUPCSE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.39, ALogP 2.42, HBA 5, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): O=C(NCCc1nc2cc(Cl)ccc2[nH]1)c1ccc(-n2cnnc2)cc1
InChIKey: UMCQBOGZDJUFAM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 366.81, ALogP 2.77, HBA 5, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): O=C(NCCc1nc2cc(C(F)(F)F)ccc2[nH]1)c1ccc(-n2cnnc2)cc1
InChIKey: ADBXENVSMFOOAU-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 400.36, ALogP 3.13, HBA 5, HBD 2, PSA 88.49, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(CCNC(=O)c3ccc(-n4cnnc4)cc3)nc2c1
InChIKey: WDUHSIWHRNGRHX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 362.39, ALogP 2.12, HBA 6, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCNC(=O)c3ccc(-n4cnnc4)cc3)nc2c1
InChIKey: RUEDIXSDAXRRKQ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 374.41, ALogP 1.4, HBA 6, HBD 4, PSA 138.36, QED 0.3
Compound (SMILES): Cc1cc2nc(CCNC(=O)c3ccc(-n4cnnc4)cc3)[nH]c2cc1C
InChIKey: QNOXZLGNUKPKFJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.42, ALogP 2.73, HBA 5, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): Cc1cc2nc(CCNC(=O)c3ccc(-n4cnnc4)cc3F)[nH]c2cc1C
InChIKey: GXNYSBRBCFNWBW-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 378.41, ALogP 2.87, HBA 5, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): Cc1cc2nc(CCNC(=O)c3ccc(-n4cnnc4)c(F)c3)[nH]c2cc1C
InChIKey: LPCXRJFAOBLCRO-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 378.41, ALogP 2.87, HBA 5, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): Cc1cc2nc(CCNC(=O)c3ccc(-n4cnnc4)cc3Cl)[nH]c2cc1C
InChIKey: NJVLEGLTOBVEJO-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.87, ALogP 3.39, HBA 5, HBD 2, PSA 88.49, QED 0.54
Compound (SMILES): Cc1cc2nc(CCNC(=O)c3ccc(-n4cncn4)cc3Cl)[nH]c2cc1C
InChIKey: MGGCEYHSLVFKDF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 394.87, ALogP 3.39, HBA 5, HBD 2, PSA 88.49, QED 0.54
Compound (SMILES): Cc1cc2nc(CCNC(=O)c3ccc(-n4ccnc4)cc3Cl)[nH]c2cc1C
InChIKey: SKGXTSHLWZIUME-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 393.88, ALogP 3.99, HBA 4, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2ccnn2)cc1)C3
InChIKey: JXUHWRAICGRTPX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.46, ALogP 2.61, HBA 7, HBD 2, PSA 97.34, QED 0.55
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(C#N)cc1F)C3
InChIKey: QAFVFZMXEDBWKJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.41, ALogP 3.04, HBA 5, HBD 2, PSA 90.42, QED 0.72
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(F)cc1)C3
InChIKey: VBOXKKSQEAQSEF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 353.4, ALogP 3.16, HBA 4, HBD 2, PSA 66.63, QED 0.74
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(C#N)cc1)C3
InChIKey: YPNPXOVLFMPVRW-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 360.42, ALogP 2.9, HBA 5, HBD 2, PSA 90.42, QED 0.74
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccccc1Cl)C3
InChIKey: ZGASTYSRJZSAOT-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.85, ALogP 3.68, HBA 4, HBD 2, PSA 66.63, QED 0.72
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2cnnc2)cc1Cl)C3
InChIKey: BQVKWMJDJBXRFT-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.9, ALogP 3.26, HBA 7, HBD 2, PSA 97.34, QED 0.51
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2cncn2)cc1Cl)C3
InChIKey: YZDOJASVNUOXQN-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 436.9, ALogP 3.26, HBA 7, HBD 2, PSA 97.34, QED 0.51
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2ccnn2)cc1Cl)C3
InChIKey: NUUBWGQWBSPCOM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.9, ALogP 3.26, HBA 7, HBD 2, PSA 97.34, QED 0.51
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2nccn2)cc1Cl)C3
InChIKey: OMNCSXVADOUVLQ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 436.9, ALogP 3.26, HBA 7, HBD 2, PSA 97.34, QED 0.51
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2ccnc2)cc1Cl)C3
InChIKey: ZMKKRPZRVUZEPG-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.92, ALogP 3.86, HBA 6, HBD 2, PSA 84.45, QED 0.51
Compound (SMILES): Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2cccn2)cc1Cl)C3
InChIKey: RYMJKJWFZREYCD-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 435.92, ALogP 3.86, HBA 6, HBD 2, PSA 84.45, QED 0.51
Compound (SMILES): Cc1cc2nc(C[C@H](C)NC(=O)c3ccc(-n4cnnc4)cc3Cl)[nH]c2cc1C
InChIKey: ZAZLBBAPKPQXIP-AWEZNQCLSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 408.89, ALogP 3.77, HBA 5, HBD 2, PSA 88.49, QED 0.53
Compound (SMILES): Cc1cc2nc(C[C@@H](C)NC(=O)c3ccc(-n4cnnc4)cc3Cl)[nH]c2cc1C
InChIKey: ZAZLBBAPKPQXIP-CQSZACIVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 408.89, ALogP 3.77, HBA 5, HBD 2, PSA 88.49, QED 0.53
Compound (SMILES): Cc1cc2nc(C(C)CNC(=O)c3ccc(-n4cnnc4)cc3Cl)[nH]c2cc1C
InChIKey: CZVRMHBIRRAKPP-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.89, ALogP 3.95, HBA 5, HBD 2, PSA 88.49, QED 0.52
Compound (SMILES): Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIKey: DWWCPHPUDHFFPN-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using n-Acetyl-KPR-AFC as substrate by fluorescence assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 470.96, ALogP 4.98, HBA 5, HBD 2, PSA 88.49, QED 0.37
Compound (SMILES): Cc1cc2nc([C@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIKey: DWWCPHPUDHFFPN-OAQYLSRUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 470.96, ALogP 4.98, HBA 5, HBD 2, PSA 88.49, QED 0.37
Compound (SMILES): COc1cc(Br)ccc1NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1
InChIKey: WMDYRNARZOYASZ-KGLIPLIRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulation at mGluR5 in mouse BV2 cells assessed as inhibition of LPS-induced NO production incubated for 1 hr prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 364.21, ALogP 4.34, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(Nc1nc2ccccc2s1)[C@H]1C[C@@H]1c1cccc(F)c1
InChIKey: BFDUVPUOBMFVEJ-OLZOCXBDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulation at mGluR5 in mouse BV2 cells assessed as inhibition of LPS-induced NO production incubated for 1 hr prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 312.37, ALogP 4.18, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)[C@H]1C[C@@H]1c1cccc(F)c1
InChIKey: JMGGZIGMGLACDQ-OLZOCXBDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulation at mGluR5 in mouse BV2 cells assessed as inhibition of LPS-induced NO production incubated for 1 hr prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 295.32, ALogP 3.44, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: DXGOYVYIIQHABN-CABCVRRESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulation at mGluR5 in mouse BV2 cells assessed as inhibition of LPS-induced NO production incubated for 1 hr prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 289.74, ALogP 4.22, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1Cl)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: DHQKNURZKWSXFF-OLZOCXBDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulation at mGluR5 in mouse BV2 cells assessed as inhibition of LPS-induced NO production incubated for 1 hr prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 306.19, ALogP 4.74, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: VAUJRAUBUNXESP-OLZOCXBDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulation at mGluR5 in mouse BV2 cells assessed as inhibition of LPS-induced NO production incubated for 1 hr prior to LPS challenge measured after 24 hrs by Griess assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 311.77, ALogP 3.96, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: AXZFIFZPVYFWDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 501.51, ALogP 6.16, HBA 6, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: ZQEBDNZWBBHKIN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.51, ALogP 5.05, HBA 8, HBD 1, PSA 125.59, QED 0.29
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: NPBUHWIEBGWNBG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 502.4, ALogP 6.44, HBA 6, HBD 1, PSA 82.45, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(Cc2ccccc2)n1
InChIKey: YBLNEIMTUKFUIH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.54, ALogP 5.2, HBA 6, HBD 1, PSA 82.45, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(C)n1
InChIKey: HXKMPMGDDRQWJU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 371.44, ALogP 3.68, HBA 6, HBD 1, PSA 82.45, QED 0.81
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(CC)n1
InChIKey: HUPLBJYHUKUMJC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 385.46, ALogP 4.17, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(-c2ccccc2)n1
InChIKey: XMJVWVQINHMENU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 433.51, ALogP 5.14, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: NKUKGPJWAHQCMN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.95, ALogP 5.79, HBA 6, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): NC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIKey: PVGNCBFVZCAKID-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.47, ALogP 4.06, HBA 5, HBD 2, PSA 99.24, QED 0.67
Compound (SMILES): NC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: FMVXYRUFFNROLW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.92, ALogP 4.71, HBA 5, HBD 2, PSA 99.24, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)cc2-c2cccc(OC(=O)NC3CCCCC3)c2)cc1
InChIKey: FHQZOLZTWOCGPF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 434.5, ALogP 4.07, HBA 6, HBD 2, PSA 108.47, QED 0.61
Compound (SMILES): CC(C)NC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIKey: INQJPGSJCHJLGC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 446.55, ALogP 5.1, HBA 5, HBD 2, PSA 85.25, QED 0.55
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cc(C(=O)NC3CCCCC3)nn2-c2ccccc2)c1
InChIKey: SWGZYKYRYUSJNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.62, ALogP 6.02, HBA 5, HBD 2, PSA 85.25, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIKey: DZYUCBFXKXZIDY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 460.58, ALogP 5.44, HBA 5, HBD 1, PSA 76.46, QED 0.51
Compound (SMILES): Cn1nc(C(N)=O)cc1-c1ccc(OC(=O)NC2CCCCC2)cc1
InChIKey: KRXAIGCGASHUAJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 342.4, ALogP 2.61, HBA 5, HBD 2, PSA 99.24, QED 0.89
Compound (SMILES): NC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(-c2ccccc2)n1
InChIKey: JXVSAZGBNAAWGA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 404.47, ALogP 4.06, HBA 5, HBD 2, PSA 99.24, QED 0.67
Compound (SMILES): NC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: SDZBCYTXFXJDBT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.92, ALogP 4.71, HBA 5, HBD 2, PSA 99.24, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1C
InChIKey: QWNBLFQEPWDBTP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.44, ALogP 3.68, HBA 6, HBD 1, PSA 82.45, QED 0.81
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1CC
InChIKey: CDIRHMRKHZFUSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.46, ALogP 4.17, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccccc1
InChIKey: PRDVWVSICHPQRU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 433.51, ALogP 5.14, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccc(Cl)cc1
InChIKey: ULNAIADIIBQVQR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 467.95, ALogP 5.79, HBA 6, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccc(OC)cc1
InChIKey: KRFJUCACILOBNA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 463.53, ALogP 5.15, HBA 7, HBD 1, PSA 91.68, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)nn1C
InChIKey: UNKHXEMEEXMGGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 371.44, ALogP 3.68, HBA 6, HBD 1, PSA 82.45, QED 0.81
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)nn1CC
InChIKey: FJHGLNWJVBEZNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.46, ALogP 4.17, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)nn1-c1ccccc1
InChIKey: IFJVXYPGOPIYQR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 433.51, ALogP 5.14, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)nn1-c1ccc(Cl)cc1
InChIKey: VXIQEYGUQNASTJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 467.95, ALogP 5.79, HBA 6, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)nn1-c1ccc(OC)cc1
InChIKey: JZTROJPUXMXLEH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.53, ALogP 5.15, HBA 7, HBD 1, PSA 91.68, QED 0.49
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2cc(C(=O)OCC)nn2-c2ccccc2)c1
InChIKey: NEAAQHPGSLMFAF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.52, ALogP 5.38, HBA 6, HBD 1, PSA 82.45, QED 0.34
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cc(C(=O)O)nn2-c2ccccc2)c1
InChIKey: UCYLMYJAXLFWSG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.45, ALogP 4.66, HBA 5, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): COC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIKey: ZTRQSJJFWJIWOI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.48, ALogP 4.75, HBA 6, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): CCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIKey: RKSAUYPEGYVARN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.54, ALogP 5.53, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2cc(C(=O)OCCC)nn2-c2ccccc2)c1
InChIKey: MEDDXNJVXCVZOY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 449.55, ALogP 5.77, HBA 6, HBD 1, PSA 82.45, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cc(CO)nn2-c2ccccc2)c1
InChIKey: ILKKGCPKHNPJJE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 391.47, ALogP 4.45, HBA 5, HBD 2, PSA 76.38, QED 0.67
Compound (SMILES): CCCCc1ccc(NC(=O)[C@@H]2O[C@@H]2C(N)=O)cc1
InChIKey: QETQXZZDUYKSLT-NWDGAFQWSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 262.31, ALogP 1.22, HBA 3, HBD 2, PSA 84.72, QED 0.76
Compound (SMILES): NC(=O)[C@H]1O[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VYZAWJGFABJTFI-UONOGXRCSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 298.3, ALogP 1.67, HBA 4, HBD 2, PSA 93.95, QED 0.82
Compound (SMILES): NC(=O)[C@H]1O[C@H]1C(=O)Nc1cccc(Cl)c1
InChIKey: MBWCZMOHXUQUNT-JGVFFNPUSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 240.65, ALogP 0.53, HBA 3, HBD 2, PSA 84.72, QED 0.76
Compound (SMILES): NC(=O)[C@H]1O[C@H]1C(=O)Nc1cccc(Oc2ccccc2)c1
InChIKey: XHSXBLKEPKFAKN-UONOGXRCSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 298.3, ALogP 1.67, HBA 4, HBD 2, PSA 93.95, QED 0.82
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccccc1
InChIKey: UDOKHFCNFPFXMO-SFYZADRCSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 206.2, ALogP -0.12, HBA 3, HBD 2, PSA 84.72, QED 0.68
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Br)cc1
InChIKey: QXPGBZSOGVCSDE-SFYZADRCSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.1, ALogP 0.64, HBA 3, HBD 2, PSA 84.72, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Br)c(Cl)c1
InChIKey: FQJALHVQVRBZAV-SFYZADRCSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.54, ALogP 1.29, HBA 3, HBD 2, PSA 84.72, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2O[C@H]2C(N)=O)cc1C
InChIKey: VNQPCKMVGJKTJH-ZJUUUORDSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 234.25, ALogP 0.49, HBA 3, HBD 2, PSA 84.72, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: DGMDMBJEUDSTCY-CVEARBPZSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.43, ALogP 0.31, HBA 7, HBD 3, PSA 174.03, QED 0.29
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MTTOYNOZVFDKFV-KGLIPLIRSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 343.3, ALogP 1.58, HBA 6, HBD 2, PSA 137.09, QED 0.46
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: KFASJCJZMXBMDH-KGLIPLIRSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.31, ALogP 1.25, HBA 5, HBD 3, PSA 119.97, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: FTAUSXYITUEDBR-UXHICEINSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.41, ALogP 3.06, HBA 5, HBD 3, PSA 123.05, QED 0.49
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(C)C)[C@H](C)O
InChIKey: IGHWCJWROTUTBX-MDGXYFOHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 556.62, ALogP 0.56, HBA 8, HBD 5, PSA 186.15, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](C)O
InChIKey: WJUIABXBNNMZOP-JOXIKELKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 632.71, ALogP 2.13, HBA 8, HBD 5, PSA 186.15, QED 0.15
Compound (SMILES): CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: QDUPVJMOMLXIJJ-DFQHDRSWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.42, ALogP 0.32, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: PCIVKKDXDPWTLV-LDXVYITESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.45, ALogP 0.56, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: YAGOWFMXXKFZJN-RCPFAERMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 359.47, ALogP 0.95, HBA 4, HBD 4, PSA 125.3, QED 0.43
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIKey: GLOZZBWGCLNANG-CJRXIRLBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 385.51, ALogP 1.49, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1
InChIKey: ZDNQOACCTGBRPC-VOMIJIAVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 393.49, ALogP 1.15, HBA 4, HBD 4, PSA 125.3, QED 0.42
Compound (SMILES): C[C@@H](N)CN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: INRMHKFYJDKKQR-GGMFNZDASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 303.41, ALogP 0.4, HBA 4, HBD 4, PSA 108.23, QED 0.45
Compound (SMILES): CC[C@@H](N)CN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: OSJIHRNVVHPZIO-LIOBNPLQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 317.44, ALogP 0.79, HBA 4, HBD 4, PSA 108.23, QED 0.44
Compound (SMILES): CC(C)[C@@H](N)CN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: OHJVVBAZMPCLGN-MOGJOVFKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.46, ALogP 1.03, HBA 4, HBD 4, PSA 108.23, QED 0.44
Compound (SMILES): CC(C)C[C@@H](N)CN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: LCDLLZBEFYCCBV-PPPUBMIESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 345.49, ALogP 1.42, HBA 4, HBD 4, PSA 108.23, QED 0.42
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C[C@H](N)C2CCCCC2)cc1
InChIKey: WNFNPXXMQSANSH-HLRBRJAUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.53, ALogP 1.96, HBA 4, HBD 4, PSA 108.23, QED 0.43
Compound (SMILES): Cl.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C[C@H](N)Cc2ccccc2)cc1
InChIKey: ZORUAHBFJKQEDH-FDOHDBATSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 379.51, ALogP 1.62, HBA 4, HBD 4, PSA 108.23, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5ccccc5)n4)CCC3)cc2)cn1
InChIKey: MSWZIPDIUVHJGG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 369.43, ALogP 4.25, HBA 6, HBD 1, PSA 90.72, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cccnc5)n4)CCC3)cc2)cn1
InChIKey: OZAIDXQEAWYELV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 370.42, ALogP 3.64, HBA 7, HBD 1, PSA 103.61, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5ccnnc5)n4)CCC3)cc2)cn1
InChIKey: NQVVSGXTBPMVCG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 371.4, ALogP 3.04, HBA 8, HBD 1, PSA 116.5, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cnccn5)n4)CCC3)cc2)cn1
InChIKey: PNCZUZWNZUGFNI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.4, ALogP 3.04, HBA 8, HBD 1, PSA 116.5, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cncnc5)n4)CCC3)cc2)cn1
InChIKey: XXFRSNHWFUMTMD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as inhibition of LTB4 synthesis preincubated for 15 mins followed by calcimycin stimulation measured after 30 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.4, ALogP 3.04, HBA 8, HBD 1, PSA 116.5, QED 0.58