lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@@](C)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIKey: BTLLBQAWERPXAO-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 469.38, ALogP 4.52, HBA 6, HBD 1, PSA 77.11, QED 0.48
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1ccc(-n2cnc(C)n2)cc1Cl)(c1ccccc1)C3
InChIKey: RZBLGHCLFXYZML-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 497, ALogP 5, HBA 6, HBD 1, PSA 77.11, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)nc1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1
InChIKey: FUFZNIPCWZLVGH-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2036 nM (pChEMBL 5.690000057220459)
Descriptors: MW 497, ALogP 5.16, HBA 6, HBD 1, PSA 77.63, QED 0.37
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)N[C@]3(C)CCc4[nH]c5c(C)cccc5c4C3)c(Cl)c2)n1
InChIKey: GMKATFWNCVLCOD-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 28890 nM (pChEMBL 4.539999961853027)
Descriptors: MW 468.39, ALogP 5.35, HBA 4, HBD 2, PSA 75.6, QED 0.43
Compound (SMILES): Cc1ccc2c3c(n(CCC(=O)O)c2c1)CC[C@@](C)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIKey: ZHEVHMGOEMGZIZ-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 540.45, ALogP 5.3, HBA 6, HBD 2, PSA 102.04, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)c(CCC(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1
InChIKey: KPJWUKSEMFQHIW-JGCGQSQUSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 568.08, ALogP 5.78, HBA 6, HBD 2, PSA 102.04, QED 0.26
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@@](CO)(NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)C3
InChIKey: IHHHNAHSZOZUGR-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1006 nM (pChEMBL 6)
Descriptors: MW 485.38, ALogP 3.49, HBA 7, HBD 2, PSA 97.34, QED 0.46
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(C(C)O)C3
InChIKey: PJDJHOJIOCPXKM-PYFQUHSISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 499.4, ALogP 3.88, HBA 7, HBD 2, PSA 97.34, QED 0.44
Compound (SMILES): Cc1cccc([C@@]2(NC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
InChIKey: SILRZZWCKSMQPX-GDLZYMKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 511.03, ALogP 5.31, HBA 6, HBD 1, PSA 77.11, QED 0.36
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@@H](O)CO)C2
InChIKey: QJNZKFJOPPTHOL-HXUWFJFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in RBL membranes assessed as GTPgammaS binding after 3 hrs
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): Cc1cc(Oc2ncnc3sc4c(c23)CCCC4)ccc1NC(=O)Nc1cccc(Br)c1
InChIKey: KFLIEZCTIPHBCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 509.43, ALogP 7.08, HBA 5, HBD 2, PSA 76.14, QED 0.31
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1Cl
InChIKey: WLKMXZAOYIRUBM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 529.85, ALogP 7.42, HBA 5, HBD 2, PSA 76.14, QED 0.29
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C(C)C)nn1
InChIKey: NRDAGRURPLJETJ-QVWGJOIVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 577.65, ALogP 6.48, HBA 8, HBD 1, PSA 81.93, QED 0.14
Compound (SMILES): C[C@@](NCc1ccc2ncsc2c1)(c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1)C1CCCC1
InChIKey: RSSMYFQRFUEXTN-JKDDQTOVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 653.72, ALogP 5.26, HBA 10, HBD 1, PSA 116.07, QED 0.15
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C(C)C)nn1
InChIKey: GFKPWKCDJBRXQK-OHMHCFLMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.58, ALogP 4.92, HBA 9, HBD 1, PSA 99.23, QED 0.18
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C2CCCC2)nn1
InChIKey: GJWDUYBKAOXWIS-JKDDQTOVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.62, ALogP 5.45, HBA 9, HBD 1, PSA 99.23, QED 0.16
Compound (SMILES): COc1cccc([C@@]2(NC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
InChIKey: YACPQHDRWPIYKE-GDLZYMKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.03, ALogP 5.01, HBA 7, HBD 1, PSA 86.34, QED 0.35
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(F)c1)C3
InChIKey: VJYKTLACOLOLRQ-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 549.44, ALogP 5.79, HBA 6, HBD 1, PSA 77.11, QED 0.31
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(Cl)c1)C3
InChIKey: FRVGYXZANHABGS-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 565.89, ALogP 6.31, HBA 6, HBD 1, PSA 77.11, QED 0.28
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cccc(C(F)(F)F)c1)C3
InChIKey: FPQHMOYXJMVTPZ-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 599.44, ALogP 6.67, HBA 6, HBD 1, PSA 77.11, QED 0.25
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1ccc(F)cc1)C3
InChIKey: DXZFALOBMNPJEG-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.44, ALogP 5.79, HBA 6, HBD 1, PSA 77.11, QED 0.31
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1ccc(F)c(F)c1)C3
InChIKey: ZKHAIGINGNTPHI-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 567.43, ALogP 5.93, HBA 6, HBD 1, PSA 77.11, QED 0.29
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@](NC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)(c1cn(C(C)C)nn1)C3
InChIKey: YEVXARZSSLMMSC-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 564.48, ALogP 4.83, HBA 9, HBD 1, PSA 107.82, QED 0.33
Compound (SMILES): Cc1cccc([C@@]2(NC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
InChIKey: GDKLRIIQMHFBBA-GDLZYMKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 545.47, ALogP 5.96, HBA 6, HBD 1, PSA 77.11, QED 0.3
Compound (SMILES): Cc1ccc2c3c(nn2c1)CC[C@@](C)(NC(=O)c1ccc(-n2cnc4cc(C(=O)O)ccc42)cc1Cl)C3
InChIKey: HHIOZKIZFWMNIY-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 513.99, ALogP 5.01, HBA 6, HBD 2, PSA 101.52, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)c(C)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: BTZKPDWDHQLORI-GDLZYMKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 530.46, ALogP 6.42, HBA 5, HBD 1, PSA 64.74, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)c(C1CC1)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: OPVBHSIFLWHKGK-WJOKGBTCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 556.5, ALogP 6.99, HBA 5, HBD 1, PSA 64.74, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)c(C(F)(F)F)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: DJGUBBADOYWZOF-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 3283 nM (pChEMBL 5.480000019073486)
Descriptors: MW 584.43, ALogP 7.13, HBA 5, HBD 1, PSA 64.74, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)c(C#N)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: PVFYRMJGVOONGW-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 541.44, ALogP 5.98, HBA 6, HBD 1, PSA 88.53, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)c(C(N)=O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: BLOJGDCGTQHUIP-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 559.46, ALogP 5.21, HBA 6, HBD 2, PSA 107.83, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)c(/C=N/O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: KADGWWNGWDVWRO-YVHDKSSSSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 559.46, ALogP 5.92, HBA 7, HBD 2, PSA 97.33, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: WZRIVHMKQUKSQX-SSEXGKCCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 574.47, ALogP 5.74, HBA 6, HBD 2, PSA 102.04, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)c(/C=C/C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: CGWZXUWWYNMSOY-JIYSSPMYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 586.48, ALogP 6.21, HBA 6, HBD 2, PSA 102.04, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c(-c1nn[nH]n1)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: BDEUEKRABOPETA-GDLZYMKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 584.47, ALogP 5.29, HBA 8, HBD 2, PSA 119.2, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)c(-c1cncc(N)c1)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: ACFUBFDUHAXJOX-MGBGTMOVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 608.53, ALogP 6.75, HBA 7, HBD 2, PSA 103.65, QED 0.23
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCF)c3ccccc3n2)cc1
InChIKey: URXNAPHTFHSBQM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(COCCF)c3ccccc3n2)cc1
InChIKey: JYMCSCIAJUFYHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 468.53, ALogP 5.76, HBA 6, HBD 0, PSA 62.06, QED 0.26
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCF)c3ccccc3n2)cc1
InChIKey: ZZIXDIYDBIJQIM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 498.56, ALogP 5.64, HBA 7, HBD 0, PSA 71.29, QED 0.22
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCF)c3ccccc3n2)cc1
InChIKey: GLFACMAFGVDYNJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 542.61, ALogP 5.66, HBA 8, HBD 0, PSA 80.52, QED 0.17
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCOCCF)c3ccccc3n2)cc1
InChIKey: QYRGLBJGSBKUII-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 58710 nM (pChEMBL 4.230000019073486)
Descriptors: MW 586.66, ALogP 5.67, HBA 9, HBD 0, PSA 89.75, QED 0.13
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(NCCF)c3ccccc3n2)cc1
InChIKey: KHTTXEUOVUGUNY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 453.52, ALogP 5.66, HBA 6, HBD 1, PSA 64.86, QED 0.33
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(-n3cc(CCF)nn3)c3ccccc3n2)cc1
InChIKey: VGNZBEMBWAXVEK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 505.56, ALogP 5.37, HBA 8, HBD 0, PSA 83.54, QED 0.28
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2ccc3cc(F)ccc3n2)cc1
InChIKey: ACOOVXAIHUBKJQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 410.45, ALogP 5.42, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): CC(C)n1nc(Nc2cc(C(F)(F)F)ccn2)cc1C1CCNCC1
InChIKey: VBUUATKGJOATLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST- tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminally HIS-tagged MKK4 K131M as substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 353.39, ALogP 4.09, HBA 5, HBD 2, PSA 54.77, QED 0.87
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)c1
InChIKey: GMTAOJMPNXLKJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of Dox inducible human DLK transfected in HEK293 cells assessed as reduction in JNK phosphorylation incubated for 5.5 hrs measured by Hoechst 33342 staining based imaging analysis
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.51, ALogP 3.59, HBA 7, HBD 1, PSA 79, QED 0.84
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCC(F)(F)C3)n2)c1
InChIKey: YRPUWZXFERSRBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of Dox inducible human DLK transfected in HEK293 cells assessed as reduction in JNK phosphorylation incubated for 5.5 hrs measured by Hoechst 33342 staining based imaging analysis
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.49, ALogP 3.83, HBA 7, HBD 1, PSA 79, QED 0.78
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(CC3CCC3)n2)c1
InChIKey: KOFKETXAQRCNNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of Dox inducible human DLK transfected in HEK293 cells assessed as reduction in JNK phosphorylation incubated for 5.5 hrs measured by Hoechst 33342 staining based imaging analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.51, ALogP 3.27, HBA 7, HBD 1, PSA 79, QED 0.81
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CN(C4COC4)C3)n(C3CCCC3)n2)c1
InChIKey: BPCISKGSUMOXTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of Dox inducible human DLK transfected in HEK293 cells assessed as reduction in JNK phosphorylation incubated for 5.5 hrs measured by Hoechst 33342 staining based imaging analysis
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.45, ALogP 2.81, HBA 7, HBD 1, PSA 79, QED 0.88
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)C3)n(C3CCCC3)n2)c1
InChIKey: HPCAFTNDPHAAGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of Dox inducible human DLK transfected in HEK293 cells assessed as reduction in JNK phosphorylation incubated for 5.5 hrs measured by Hoechst 33342 staining based imaging analysis
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.48, ALogP 3.2, HBA 7, HBD 1, PSA 79, QED 0.86
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: VBRNRWNSGONDTM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.56, ALogP 4.66, HBA 6, HBD 1, PSA 99.13, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c(C(O)C(F)(F)F)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: SFRFFVMMZJBUPU-ZBAATNBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 5315 nM (pChEMBL 5.269999980926514)
Descriptors: MW 614.46, ALogP 6.7, HBA 6, HBD 2, PSA 84.97, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c(C(N)=O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: VMFPNMKJFRPSDG-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 525.01, ALogP 4.55, HBA 6, HBD 2, PSA 107.83, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIKey: VUKFBYKRFHVOJX-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 526, ALogP 5.15, HBA 6, HBD 2, PSA 102.04, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnn3)cc2Cl)(c2ccccc2)CC1
InChIKey: NBDSNPLEJYAVSO-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 561.43, ALogP 5.2, HBA 7, HBD 2, PSA 114.93, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1
InChIKey: QFZANDXOHZBYHY-SSEXGKCCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 574.47, ALogP 6.12, HBA 6, HBD 2, PSA 102.04, QED 0.26
Compound (SMILES): O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(NCCC(=O)OCCOCCOCCOCCNC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)NCCOCCOCCOCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O)C(=O)O
InChIKey: BKKFOXNKEMYIFP-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of 6-His tagged recombinant human glyoxalase 1 transfected in Escherichia coli BL21 (DE3) assessed as S-D-lactoylglutathione formation by spectrophotometer
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 2033.92
Compound (SMILES): O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(NCCC(=O)OCCNC(=O)CCNC(=O)CC(=O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O)C(=O)O
InChIKey: GPQWPFYRTPOFJE-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of 6-His tagged recombinant human glyoxalase 1 transfected in Escherichia coli BL21 (DE3) assessed as S-D-lactoylglutathione formation by spectrophotometer
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1611.28
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCOC3)n(C3CCCC3)n2)c1
InChIKey: ZBHXJFIKXIBKBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of Dox inducible human DLK transfected in HEK293 cells assessed as reduction in JNK phosphorylation incubated for 5.5 hrs measured by Hoechst 33342 staining based imaging analysis
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.4, ALogP 3.51, HBA 6, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): N#Cc1ccnc(Nc2nc(C3CC3)c(C3CCN(C4COC4)CC3)s2)c1
InChIKey: ZDBCVOUBHOHGIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of Dox inducible human DLK transfected in HEK293 cells assessed as reduction in JNK phosphorylation incubated for 5.5 hrs measured by Hoechst 33342 staining based imaging analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 381.51, ALogP 3.61, HBA 7, HBD 1, PSA 74.07, QED 0.85
Compound (SMILES): CCc1ccc(Nc2nc3cc(NC(=O)CCCCOc4ccc(/C(N)=N/O)cc4)ccc3o2)cc1
InChIKey: UKZDDUFFSFEDPW-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Mus musculus
UniProt: O35235
Assay: Antiosteoclast activity in mouse BMM cells assessed as reduction of RANKL-induced osteoclasts differentiation by measuring TRAP positive multinucleated cells after 4 days by light microscopy
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 487.56, ALogP 5.42, HBA 7, HBD 4, PSA 135, QED 0.07
Compound (SMILES): N/C(=N\O)c1ccc(OCCCCC(=O)Nc2ccc3oc(Nc4ccccc4)nc3c2)cc1
InChIKey: BBIHNWXCAPRXPJ-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Mus musculus
UniProt: O35235
Assay: Antiosteoclast activity in mouse BMM cells assessed as reduction of RANKL-induced osteoclasts differentiation by measuring TRAP positive multinucleated cells after 4 days by light microscopy
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 459.51, ALogP 4.85, HBA 7, HBD 4, PSA 135, QED 0.09
Compound (SMILES): COc1ccc(Nc2nc3cc(NC(=O)CCCCOc4ccc(/C(N)=N/O)cc4)ccc3o2)cc1
InChIKey: HFTRNYFARDMCBM-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Mus musculus
UniProt: O35235
Assay: Antiosteoclast activity in mouse BMM cells assessed as reduction of RANKL-induced osteoclasts differentiation by measuring TRAP positive multinucleated cells after 4 days by light microscopy
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.53, ALogP 4.86, HBA 8, HBD 4, PSA 144.23, QED 0.08
Compound (SMILES): NC(=S)N/N=C(\c1ccccc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: ACCQXUWQPDUKDF-FCDQGJHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 3.5, HBA 3, HBD 2, PSA 67.48, QED 0.32
Compound (SMILES): NC(=S)N/N=C(\c1ccccc1)c1cc(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1
InChIKey: HNHJQJITMSHEFD-QCWLDUFUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 4.73, HBA 4, HBD 2, PSA 84.55, QED 0.18
Compound (SMILES): NC(=S)N/N=C(\c1ccccc1)c1cccc(C(O)c2ccccc2)c1
InChIKey: FJWDUFMZXRQPDL-FCDQGJHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 3.35, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): NC(=S)N/N=C(\c1ccc(F)cc1)c1cccc(C(=O)c2ccc(F)cc2)c1
InChIKey: SWNLGOQSAKPQHP-NCELDCMTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 3.78, HBA 3, HBD 2, PSA 67.48, QED 0.3
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(C(=O)c2ccc(Br)cc2)c1
InChIKey: KWHZXLMTAWGEOL-NCELDCMTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.25, ALogP 5.03, HBA 3, HBD 2, PSA 67.48, QED 0.22
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(/C(=N/NC(N)=S)c2ccc(Br)cc2)c1
InChIKey: KSHROFWRHTXIMD-MKYUKRCKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.37, ALogP 4.38, HBA 4, HBD 4, PSA 100.82, QED 0.19
Compound (SMILES): COc1ccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3ccc(OC)cc3)c2)cc1
InChIKey: POBANERANRCCET-NJNXFGOHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 3.52, HBA 5, HBD 2, PSA 85.94, QED 0.26
Compound (SMILES): NC(=S)N/N=C(\c1ccc(O)cc1)c1cccc(C(=O)c2ccc(O)cc2)c1
InChIKey: GLTPIHKHHQYXFH-FCDQGJHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 2.91, HBA 5, HBD 4, PSA 107.94, QED 0.23
Compound (SMILES): CC(C)Oc1ccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3ccc(OC(C)C)cc3)c2)cc1
InChIKey: KNPQMTQZIXOFBI-XLVZBRSZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Biological Assay: Human liver Cathepsin B (Calbiochem) was pre-incubated with test compound at various concentrations for 5 minutes at 37C. The assay was initiated by addition of substrate Z-Arg-Arg-aminomethylcoumarin (Z-R-R-AMC Bacchem) and the final assay conditions were 1.1 nM cathepsin B, 60 uM Z-R-R-AMC, 126 mM sodium potassium phosphate pH 6.0 (Fisher), 0.3 mM EDTA (Omnipure), 2.7 mM DTT (Omnipure), 0.004% BRIJ 35 (Sigma), and 2.0% DMSO (Acros) in a final volume of 200 uL. Test compounds were serially diluted with DMSO and 0.01% BRIJ 35 to include a final concentration range of 20 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 37C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader at excitation and emission filter wavelengths of 355 nm and 460 nm, respectively.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.61, ALogP 5.08, HBA 5, HBD 2, PSA 85.94, QED 0.19
Compound (SMILES): Cc1cccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3cccc(C)c3)c2)c1
InChIKey: YDGLKZFQXLIQQJ-NJNXFGOHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 4.12, HBA 3, HBD 2, PSA 67.48, QED 0.3
Compound (SMILES): NC(=S)N/N=C(\c1cccc(Br)c1)c1cc(O)cc(C(=O)c2cccc(Br)c2)c1
InChIKey: XVWOLAMJFHVMPN-NCELDCMTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.25, ALogP 4.73, HBA 4, HBD 3, PSA 87.71, QED 0.19
Compound (SMILES): NC(=S)N/N=C(\c1cccc(O)c1)c1cc(Br)cc(C(=O)c2cccc(O)c2)c1
InChIKey: COCHLJQYNBFRTL-LYBHJNIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.35, ALogP 3.68, HBA 5, HBD 4, PSA 107.94, QED 0.2
Compound (SMILES): NC(=S)N/N=C(\c1cc(Br)cc(C(=O)c2ccccc2F)c1)c1ccccc1F
InChIKey: CJQRVFLVSKNGST-LGUFXXKBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.33, ALogP 4.54, HBA 3, HBD 2, PSA 67.48, QED 0.25
Compound (SMILES): NC(=S)N/N=C(\c1cccc(Br)c1)c1cc(Br)cc(C(=O)c2cccc(Br)c2)c1
InChIKey: GKEWVDQMKCKSBW-LGUFXXKBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-RR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.14, ALogP 5.79, HBA 3, HBD 2, PSA 67.48, QED 0.17
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1O
InChIKey: UBBGOCKMIMCHLZ-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) measured for 15 secs by SPR analysis
Measurement: Kd = 229000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 270.24, ALogP 3.41, HBA 4, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cc1
InChIKey: GKSKIDCXRNOUPX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.41, ALogP 4.73, HBA 4, HBD 3, PSA 91.93, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cn1
InChIKey: GKWAUBXPUOQJON-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.4, ALogP 4.42, HBA 4, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)ccn1
InChIKey: AWSGOVJNEZMVLZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.4, ALogP 4.42, HBA 4, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cncnc4)c(F)c3)c12
InChIKey: HEDMPIZYYJEXOE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 363.36, ALogP 3.51, HBA 5, HBD 3, PSA 108.48, QED 0.52
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)c(F)c3)c12
InChIKey: FMJHCIVLBIHDBE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using 1 uM cofilin as substrate
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): C=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccs1
InChIKey: JVKFRJVEOICAPT-CXXWFMJBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from delta opioid receptor (unknown origin) transfected in HEK293 cells
Measurement: Ki = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 628.75, ALogP 2.42, HBA 7, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccsc1
InChIKey: MFIHNDVLIKTORN-AMEOFWRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from delta opioid receptor (unknown origin) transfected in HEK293 cells
Measurement: Ki = 13280 nM (pChEMBL 4.880000114440918)
Descriptors: MW 628.75, ALogP 2.42, HBA 7, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-DZZRGNEZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1646.87
Compound (SMILES): O=C(Nc1ccccc1-c1ccc(O)c(Cl)c1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: SHHHPTFIRLSTIA-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as stumulation of intracellular cAMP production
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 691.27, ALogP 7.33, HBA 8, HBD 6, PSA 147.15, QED 0.07
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Cn4cnc(C(O)(c5ccccc5)c5ccccc5)n4)CC3)ccc(O)c2[nH]1
InChIKey: OZJWNVOXXCSPRM-QNGWXLTQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as stumulation of intracellular cAMP production
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 692.9, ALogP 5.88, HBA 9, HBD 5, PSA 139.53, QED 0.07
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(CCN4CCC(Cn5cnc(C(O)(c6ccccc6)c6ccccc6)n5)CC4)cc3)ccc(O)c2[nH]1
InChIKey: HCEFKOKLPKFQMI-LHEWISCISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as stumulation of intracellular cAMP production
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 698.87, ALogP 4.93, HBA 9, HBD 5, PSA 139.53, QED 0.1
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Cn4cnc(C(O)(c5ccccc5)C5CCCCC5)n4)CC3)ccc(O)c2[nH]1
InChIKey: JIFRXMWKDXCKDK-ZGLUAFTOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as stumulation of intracellular cAMP production
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 698.95, ALogP 6.41, HBA 9, HBD 5, PSA 139.53, QED 0.08
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Cn4cnc([C@](O)(c5ccccc5)C5CCCCC5)n4)CC3)ccc(O)c2[nH]1
InChIKey: JIFRXMWKDXCKDK-IOPIWRGFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as stumulation of intracellular cAMP production
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 698.95, ALogP 6.41, HBA 9, HBD 5, PSA 139.53, QED 0.08
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(CCN4CCC(Cn5cnc([C@](O)(c6ccccc6)C6CCCCC6)n5)CC4)cc3)ccc(O)c2[nH]1
InChIKey: OLYUOAVKDLVFLJ-PIFUBOJPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at muscarinic M1 receptor (unknown origin)
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 704.92, ALogP 5.46, HBA 9, HBD 5, PSA 139.53, QED 0.1
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CC(O)C2
InChIKey: ISXIAEJSWVBQMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human Pim-3 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 290.32, ALogP 2.94, HBA 4, HBD 1, PSA 47.16, QED 0.55
Compound (SMILES): CS(=O)(=O)OC1Cn2cc(C=O)c3ccc4c5ccccc5n(c4c32)C1
InChIKey: HOZCKTDKJRNWRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human Pim-3 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.41, ALogP 2.92, HBA 6, HBD 0, PSA 70.3, QED 0.41
Compound (SMILES): N#CCOC1Cn2cc(C=O)c3ccc4c5ccccc5n(c4c32)C1
InChIKey: MRMWXHSKVZBHNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human Pim-3 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.36, ALogP 3.48, HBA 5, HBD 0, PSA 59.95, QED 0.54
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CC(OCCO)C2
InChIKey: ZASJEOZWHGHBEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human Pim-3 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.38, ALogP 2.95, HBA 5, HBD 1, PSA 56.39, QED 0.58
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CC(OCCCBr)C2
InChIKey: CTOSZAUWENPXGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human Pim-3 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 411.3, ALogP 4.75, HBA 4, HBD 0, PSA 36.16, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)c3cccc(O)c3)s2)cc1
InChIKey: ROYIZSBNYXTITD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 295.36, ALogP 3.93, HBA 4, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
InChIKey: XPMKJHPSDPVFGR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.53, ALogP 5.15, HBA 5, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)cc2)s1
InChIKey: OTSUAZDCLJWLTA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 598.42, ALogP 6.81, HBA 6, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)c4cccc(O)c4)s3)cc2)c1
InChIKey: RKFXMPGZOFJUTJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.54, ALogP 5.02, HBA 6, HBD 2, PSA 107.26, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: ZWJIJXZDRXHGET-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.53, ALogP 5.15, HBA 5, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1
InChIKey: XWQJIOXGIDGOCX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.42, ALogP 6.81, HBA 6, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c1
InChIKey: MLOUGFQIRXAAJF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.54, ALogP 5.02, HBA 6, HBD 2, PSA 107.26, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccs3)c2)s1
InChIKey: VWSQDYKXDZVYDR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.56, ALogP 5.21, HBA 6, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccc(O)c3)c2)s1
InChIKey: MVDYLZHLVITUHN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 451.53, ALogP 4.86, HBA 6, HBD 3, PSA 103.7, QED 0.36