lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C(\C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: IHOCALMSRARKDJ-GIDUJCDVSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 423.54, ALogP 2.83, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C\Cl)cc2)CC1
InChIKey: HSJFIKQFCGIASR-HJWRWDBZSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.93, ALogP 2.62, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIKey: GXZNCYBWFGOLLP-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 351.43, ALogP 1.8, HBA 5, HBD 0, PSA 90.71, QED 0.81
Compound (SMILES): CCOC(=O)/C=C/Cc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: DPGKIWNAVBHQFG-UXBLZVDNSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 472.56, ALogP 2.99, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): [N-]=[N+]=CC(=O)CCc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: QTBLGGCZUQOLHI-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 456.52, ALogP 2.13, HBA 5, HBD 0, PSA 120.39, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1N(C)CC(C)C
InChIKey: CSMJWKNGNLAKHN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 514.65, ALogP 3.55, HBA 6, HBD 1, PSA 99.26, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1F
InChIKey: HRHWWFULDGQDHN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.49, ALogP 2.59, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIKey: LVSBTXSROYNVFU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.51, ALogP 2.06, HBA 6, HBD 1, PSA 105.25, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: YPMNAVIECMCAFC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.51, ALogP 2.36, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIKey: KDSOLMQUXOVVMH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 497.5, ALogP 3.47, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(F)c3F)CC2)cc1
InChIKey: CDKQBMPFADMQPE-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 465.48, ALogP 2.73, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc(F)cc3)CC2)cc1
InChIKey: FHKFISJKLJDQGA-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.49, ALogP 2.59, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cc(F)cc(F)c3)CC2)cc1
InChIKey: IDVFAXVNLAAPBC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 465.48, ALogP 2.73, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1
InChIKey: DILRPFMIKQIFPZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 463.94, ALogP 3.11, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C(F)(F)F)CC2)cc1
InChIKey: NSUSTSLQHFZJBZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 497.5, ALogP 3.47, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Oc3ccccc3)CC2)cc1
InChIKey: ACWATKJJUKSZQP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 521.6, ALogP 4.25, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C)CC2)cc1
InChIKey: FDPHLPHLATXLCE-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.53, ALogP 2.76, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc4ccccc34)CC2)cc1
InChIKey: WMJKIMAXEPLJFO-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 479.56, ALogP 3.61, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc4ccccc4c3)CC2)cc1
InChIKey: ZZMBUQMIXHHHHO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 479.56, ALogP 3.61, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIKey: VRDFMCKVXUFVQZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 521.6, ALogP 4.25, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIKey: YQGFARSMJDYNKQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 521.6, ALogP 4.25, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2)cc1
InChIKey: USDHUZPYPQHFDF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 353.4, ALogP 0.88, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1
InChIKey: LSDONZLKFHWCQG-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.43, ALogP 1.27, HBA 5, HBD 1, PSA 96.02, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC3CCCC3)CC2)cc1
InChIKey: PXHUPSZLKUMVDF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.49, ALogP 2.2, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1
InChIKey: QLXWMPCZCUDTNR-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 427.53, ALogP 2.28, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: PSZSXLJBEDTGAZ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.44, ALogP 1.05, HBA 4, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC4CCCCC4C3)CC2)cc1
InChIKey: UHLAXZLHHGCTPG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 460.6, ALogP 2.75, HBA 4, HBD 1, PSA 90.03, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC4CCCCC43)CC2)cc1
InChIKey: YJPRKLMOVDRCAS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 460.6, ALogP 2.89, HBA 4, HBD 1, PSA 90.03, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1
InChIKey: KVXYMLDQLRULQZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 406.51, ALogP 1.72, HBA 4, HBD 1, PSA 90.03, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC(F)(F)CC3)CC2)cc1
InChIKey: XMNBZHULQOIYJP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 442.49, ALogP 1.97, HBA 4, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1
InChIKey: IXGYYBUDUYQAKL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 392.48, ALogP 1.33, HBA 4, HBD 1, PSA 90.03, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: NWFPBQYIKXKLNF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 457.6, ALogP 2.86, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: YDQPDMPSNNWJLX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 372.45, ALogP 1.72, HBA 5, HBD 1, PSA 82.61, QED 0.81
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C)CC2)cc1
InChIKey: LXGRQANYXIETIX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 386.48, ALogP 2.03, HBA 5, HBD 1, PSA 82.61, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C)n3)CC2)cc1
InChIKey: KFEJNIOLFTZKGK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 386.48, ALogP 2.03, HBA 5, HBD 1, PSA 82.61, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: YLFFVZRZVCYQKV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 440.45, ALogP 2.74, HBA 5, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: GFUHZWGGEHHBLH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 440.45, ALogP 2.74, HBA 5, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VIBBHXNFIOPNNL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 371.46, ALogP 2.32, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: WUWQRNVFOKPCAQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 439.46, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: OIUUTPUOELKWEI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 413.54, ALogP 2.75, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCCc3ccccc3)CC2)cc1
InChIKey: WOFVKXAEDONAOH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 427.57, ALogP 3.14, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIKey: WBCLFDPQCIHJFJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 396.47, ALogP 1.45, HBA 6, HBD 1, PSA 108.91, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIKey: JGPPRCIHMLKESF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 430.49, ALogP 1.85, HBA 6, HBD 1, PSA 108.91, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cn1
InChIKey: XNKJXVISIPHXEU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 364.43, ALogP 0.45, HBA 5, HBD 1, PSA 99.68, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIKey: NSTSELSWKLRPSS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 458.58, ALogP 2.26, HBA 5, HBD 1, PSA 99.68, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIKey: YQDLWSGPLFKABR-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 397.46, ALogP 0.84, HBA 7, HBD 1, PSA 121.8, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIKey: ONNVHVICSXSMQR-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 431.47, ALogP 1.24, HBA 7, HBD 1, PSA 121.8, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIKey: JGXDCZVBFXJPNG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 459.57, ALogP 1.65, HBA 6, HBD 1, PSA 112.57, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)CCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: KELGFUJORMNBDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 receptor in SH-SY5Y cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.55, ALogP 2.99, HBA 5, HBD 2, PSA 90.56, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccccn1
InChIKey: VCTZGXSKJCCTPE-QGMBQPNBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.17, ALogP 2.92, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIKey: IUCMLAGMPMOAKS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 448.55, ALogP 2.52, HBA 8, HBD 0, PSA 101.93, QED 0.69
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: LMLPLWPZYOTASZ-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.57, ALogP 2.9, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3C#N)cn2)CC1
InChIKey: RHLKIVUEHCVGSH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.45, ALogP 2.38, HBA 8, HBD 0, PSA 104.47, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: SWOVRIONHBWLMV-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.48, ALogP 2.77, HBA 8, HBD 0, PSA 104.47, QED 0.76
Compound (SMILES): C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: UFJZVFBUUIBTHV-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.39, ALogP 2.53, HBA 8, HBD 0, PSA 104.47, QED 0.7
Compound (SMILES): CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: UNGZTVLHLKAKQE-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by high-throughput fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: IPMIRPYUNFWKRA-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): Cc1ccccc1C(=C1C(=O)Nc2ccccc21)c1nc2ccccc2[nH]1
InChIKey: OELOPFDNUFWHKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 351.41, ALogP 4.78, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): Cc1cccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)c1
InChIKey: HUZASWYVHNVIPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.41, ALogP 4.78, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): Cc1ccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1
InChIKey: AZNGFFNFDFXUHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 351.41, ALogP 4.78, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1ccc(F)cc1)c1nc2ccccc2[nH]1
InChIKey: AFVMIZORDVMCAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.37, ALogP 4.61, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1cccc(F)c1)c1nc2ccccc2[nH]1
InChIKey: MEVPRNFNZQYFKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.37, ALogP 4.61, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1cc(F)cc(F)c1)c1nc2ccccc2[nH]1
InChIKey: YXDYQWFVCCYQIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 373.36, ALogP 4.75, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1nc2ccccc2[nH]1)c1ccc(F)cc1F
InChIKey: OLPOQVVGXISZPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.36, ALogP 4.75, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1
InChIKey: AUWQVEACXUQMAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 19903 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.38, ALogP 5.49, HBA 2, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1nc2ccccc2[nH]1)c1ccc(Cl)cc1Cl
InChIKey: KUMDZZHPRYLLRP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.27, ALogP 5.78, HBA 2, HBD 2, PSA 57.78, QED 0.41
Compound (SMILES): COc1ccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1
InChIKey: QLAUNJOGYCGEFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 367.41, ALogP 4.48, HBA 3, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): CCOc1ccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1
InChIKey: BXADOGJZVJFOMU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 9876 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 4.87, HBA 3, HBD 2, PSA 67.01, QED 0.5
Compound (SMILES): Nc1ccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1
InChIKey: VFBOYTHEVIYGOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.4, ALogP 4.06, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: WZKZZKWFFLVCIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 416.28, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): O=C1Nc2cc(Br)ccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BACZPYJUEZJHDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 416.28, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): O=C1Nc2c(Br)cccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: UBWOYAHTNNNZIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 416.28, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: KMXYTUMWDQTWTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.39, ALogP 4.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): O=C1Nc2cc(C(=O)O)ccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: HLKARGIXQHWNKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.39, ALogP 4.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: FEIFRPGVCLWCHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 23633 nM (pChEMBL 4.630000114440918)
Descriptors: MW 381.39, ALogP 4.17, HBA 3, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): Nc1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: VUGNKDMNPGNWRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.4, ALogP 4.06, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): Cc1ccc(C(=C2C(=O)Nc3ccc(C(=O)O)cc32)c2nc3ccccc3[nH]2)cc1
InChIKey: RHEKRIVAMQDVLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.42, ALogP 4.48, HBA 3, HBD 3, PSA 95.08, QED 0.45
Compound (SMILES): Cc1ccc(C(=C2C(=O)Nc3ccc(N)cc32)c2nc3ccccc3[nH]2)cc1
InChIKey: XEXXZNRVWFKESS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 366.42, ALogP 4.36, HBA 3, HBD 3, PSA 83.8, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C(=C3C(=O)Nc4ccc(C(=O)O)cc43)c3ccccc3)nc2c1
InChIKey: GTHUEDBAWKTNDV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.42, ALogP 4.18, HBA 4, HBD 3, PSA 104.31, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(C(=C3C(=O)Nc4ccc(N)cc43)c3ccccc3)nc2c1
InChIKey: QWWZHEAIYHIEKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.42, ALogP 4.06, HBA 4, HBD 3, PSA 93.03, QED 0.37
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: XZPCRXOMUZGUNA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.52, ALogP 5, HBA 3, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: NAHZLQDLUYGRTF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.49, ALogP 3.85, HBA 4, HBD 3, PSA 96.11, QED 0.31
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: TWCZHQYHTGRVAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measured after 5 mins by ELISA
Measurement: IC50 = 1804 nM (pChEMBL 5.739999771118164)
Descriptors: MW 463.54, ALogP 3.86, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: MRFCSJAZCKMBDU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 472.57, ALogP 4.55, HBA 4, HBD 3, PSA 103.95, QED 0.27
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
InChIKey: BJAASXVXFJHSDM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 474.54, ALogP 3.4, HBA 5, HBD 3, PSA 113.18, QED 0.28
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: QBVSDKQSKUMRFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 499.6, ALogP 3.41, HBA 5, HBD 2, PSA 98.4, QED 0.42
Compound (SMILES): CCN1CCC(Oc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
InChIKey: MVPVPEPQINQQJL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.6, ALogP 5.35, HBA 5, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CCN1CCCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)C1
InChIKey: SYFRIDPPPMYGGR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4cc(OC)ccc4[nH]2)C(=O)N3)CC1
InChIKey: LETIJBVXDGOQFG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): COCCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: RWHCDDJSGYJEHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 82.28, QED 0.32
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: QSWVENZGENITTQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.59, ALogP 5.37, HBA 4, HBD 3, PSA 73.05, QED 0.35
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(C)cc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: ACSSIWPJCYCXGD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.61, ALogP 5.68, HBA 4, HBD 3, PSA 73.05, QED 0.32
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(OC)cc2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: OAFIHAHWHDARSB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.61, ALogP 5.38, HBA 5, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: IRVGRHMDHCZIOZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.58, ALogP 5.51, HBA 4, HBD 3, PSA 73.05, QED 0.33
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cc(F)cc(F)c2)c2nc4ccccc4[nH]2)C(=O)N3)CC1
InChIKey: UIPHWSFCVAAJDU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.57, ALogP 5.65, HBA 4, HBD 3, PSA 73.05, QED 0.31
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccccc2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: PAUHYDQXWBOZBD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.53, ALogP 4.22, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: CYPOOUITBHWAKE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.52, ALogP 4.36, HBA 4, HBD 3, PSA 73.05, QED 0.53
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(Cl)cc2)c2ncc[nH]2)C(=O)N3)CC1
InChIKey: XHCPCYVQXFHJAU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.97, ALogP 4.87, HBA 4, HBD 3, PSA 73.05, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1C/C=C\CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RVFTWZXOLYRPQN-NEMAPAQASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1988.28
Compound (SMILES): NCc1ccc(CNC(=O)c2cccc(-c3noc(CN(Cc4ccccn4)S(=O)(=O)/C=C/c4ccccc4)n3)c2)cc1
InChIKey: GMOOKVYVSFHEAB-FBMGVBCBSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 594.7, ALogP 4.52, HBA 8, HBD 2, PSA 144.31, QED 0.21
Compound (SMILES): Cc1cnn(C(=O)c2ccc(Br)s2)c1
InChIKey: PUGDJGPKOBKDIP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 271.14, ALogP 2.7, HBA 4, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): CCn1nc(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: OYEOXFZRVNDRKZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.32, ALogP 0.53, HBA 8, HBD 0, PSA 91.9, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIKey: ANNVTFXGUOTPFJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 413.47, ALogP 2.19, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIKey: AUAPVOQGBUKHMB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of thrombin activated human TG3 by fluorescent transamidation assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 429.93, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: ZWDDUNMMFDVANI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc(OC)c1O
InChIKey: ICEFORRNJVZCHJ-FSJBWODESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 390.4, ALogP 4.07, HBA 6, HBD 2, PSA 93.29, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cc2ccccc2cc1O
InChIKey: XTFYZTFVHVNUEN-KEBDBYFISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled SRC1-4 from dexamethasone-GR complex after 2 to 4 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.22, ALogP 3.78, HBA 4, HBD 3, PSA 81.92, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: DGYUPENFFDJHHX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) using RRRADDSDDDDD as substrate in presence of [gamma33P]-ATP by autoradiography
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 355.38, ALogP 3.16, HBA 6, HBD 2, PSA 101.41, QED 0.73