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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.57, ALogP 1.65, HBA 6, HBD 1, PSA 112.57, QED 0.67
Compound (SMILES): C=CC(=O)N(C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: LDLFWVCCKXKFSD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 409.51, ALogP 2.08, HBA 5, HBD 0, PSA 87.23, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
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: 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 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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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(-c3ccc(OCC#N)cc3)cn2)CC1
InChIKey: ZSSWXMJOSBUALT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.46, ALogP 3.1, HBA 7, HBD 0, PSA 91.58, QED 0.79
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), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.55, ALogP 2.52, HBA 8, HBD 0, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cnc(OCc3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIKey: ZJBKMINXKKATNV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.55, ALogP 2.52, HBA 8, HBD 0, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)nn2)CC1
InChIKey: ZWKMSAHBFLORJJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 448.55, ALogP 2.52, HBA 8, HBD 0, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIKey: WZPXJWLXZKHFQW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.56, ALogP 3.12, HBA 7, HBD 0, PSA 89.04, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIKey: CBNFLBDZRCZIJJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 447.56, ALogP 3.12, HBA 7, HBD 0, PSA 89.04, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)nn2)CC1
InChIKey: UDMVFDQGWCZSIY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 449.53, ALogP 1.91, HBA 9, HBD 0, PSA 114.82, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIKey: DBAZGMHROHLDRP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 447.56, ALogP 3.57, HBA 7, HBD 0, PSA 98.69, 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-INIZCTEOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.57, ALogP 2.9, HBA 8, HBD 0, PSA 101.93, QED 0.67
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), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.57, ALogP 2.9, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CCN1C(=O)OC(C)(C)C
InChIKey: XEKZYGCNVPYPIU-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 462.57, ALogP 2.9, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): C[C@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CCN1C(=O)OC(C)(C)C
InChIKey: XEKZYGCNVPYPIU-INIZCTEOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
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(OCc3ccc(S(C)(=O)=O)cc3)cn2)C(C)(C)C1
InChIKey: VAOPWNNCICWMMV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.6, ALogP 3.29, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: RKLGJSYZCKSOIU-CALCHBBNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.6, ALogP 3.29, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIKey: PIXBQEQXNYTIRX-DLBZAZTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.6, ALogP 3.29, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: HJXNBIOSQIYJTB-IRXDYDNUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.56, ALogP 2.66, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: ZCTCHPPRMRIPMY-ROUUACIJSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 474.58, ALogP 3.05, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCC2CCN(S(C)(=O)=O)CC2)cn1
InChIKey: GRGQEEUXMIDNPJ-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.61, ALogP 1.97, HBA 8, HBD 0, PSA 105.17, QED 0.64
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(=O)(=O)N(C)C)cc2)cn1
InChIKey: UDHFXHPKMYKCBY-QGZVFWFLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.61, ALogP 2.75, HBA 8, HBD 0, PSA 105.17, QED 0.61
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(C#N)cc2)cn1
InChIKey: WUECHLZWIPEXMU-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 409.49, ALogP 3.37, HBA 7, HBD 0, PSA 91.58, QED 0.76
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(-n3cnnn3)cc2)cn1
InChIKey: NCESSPIKSFVRMR-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.52, ALogP 2.48, HBA 10, HBD 0, PSA 111.39, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIKey: KGJGWMONADZJGW-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.56, ALogP 3.04, HBA 8, HBD 0, PSA 101.93, QED 0.64
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2C#N)cn1
InChIKey: PBWNUNVXZZYHOC-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.58, ALogP 2.78, HBA 9, HBD 0, PSA 125.72, QED 0.63
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1
InChIKey: RDCJWTSRPRQNRI-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.56, ALogP 2.3, HBA 9, HBD 0, PSA 114.82, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3)cn2)CC1
InChIKey: GYLVPMDDUCFZCW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.44, ALogP 2.51, HBA 7, HBD 0, PSA 80.68, QED 0.82
Compound (SMILES): Cc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIKey: JXIQMANEVJFITM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.47, ALogP 2.82, HBA 7, HBD 0, PSA 80.68, QED 0.8
Compound (SMILES): COc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIKey: VMXRUYMZWIICAB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.47, ALogP 2.52, HBA 8, HBD 0, PSA 89.91, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3F)cn2)CC1
InChIKey: KNLSFFCJVSXZSY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.43, ALogP 2.65, HBA 7, HBD 0, PSA 80.68, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3C#N)cn2)CC1
InChIKey: RHLKIVUEHCVGSH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.45, ALogP 2.38, HBA 8, HBD 0, PSA 104.47, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3c(F)cncc3F)cn2)CC1
InChIKey: XFCMGUVSVUPJEW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 407.42, ALogP 2.79, HBA 7, HBD 0, PSA 80.68, QED 0.77
Compound (SMILES): Cc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)nc1
InChIKey: ZCIGKFMUVUHIME-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 399.5, ALogP 3.2, HBA 7, HBD 0, PSA 80.68, 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), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.48, ALogP 2.77, HBA 8, HBD 0, PSA 104.47, QED 0.76
Compound (SMILES): CC(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3C#N)cn2)[C@H](C)C1
InChIKey: JMKRHCQIVVXVRS-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 396.45, ALogP 2.38, HBA 8, HBD 0, PSA 104.47, QED 0.76
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C#N)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: AXCPODYQWVLWMM-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.46, ALogP 2.27, HBA 9, HBD 0, PSA 128.26, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: UFJZVFBUUIBTHV-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.39, ALogP 2.53, HBA 8, HBD 0, PSA 104.47, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)OCC(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: REVHGAGSNKNWNB-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.4, ALogP 2.23, HBA 8, HBD 0, PSA 104.47, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ncc(F)cn2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: AMHHRGZLTPMKNL-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.43, ALogP 1.97, HBA 9, HBD 0, PSA 103.95, QED 0.63
Compound (SMILES): CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: UNGZTVLHLKAKQE-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 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(C3CC3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: NEUZVFSMXDYIRA-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.46, ALogP 2.3, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: QIRMKHKIAOSXTB-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 392.42, ALogP 1.73, HBA 10, HBD 0, PSA 117.09, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: IPMIRPYUNFWKRA-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): C[C@@H]1CN(c2noc(C(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: XBLVKULFUQTLPO-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.4, ALogP 2.36, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): Cc1ccccc1C(=C1C(=O)Nc2ccccc21)c1nc2ccccc2[nH]1
InChIKey: OELOPFDNUFWHKR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 4899 nM (pChEMBL 5.309999942779541)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 6293 nM (pChEMBL 5.199999809265137)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen 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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen 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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 381.39, ALogP 4.17, HBA 3, HBD 3, PSA 95.08, QED 0.46