lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1Br
InChIKey: QTPMYQMWPIFNGE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 354.25, ALogP 3.84, HBA 3, HBD 2, PSA 67.16, QED 0.85
Compound (SMILES): Cc1cc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)no1
InChIKey: RBJKJGCTMGFMLE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 289.38, ALogP 2.75, HBA 3, HBD 2, PSA 67.16, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)on1
InChIKey: LHNVOVGZNJPCTA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 275.35, ALogP 3.07, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)no1)NC12CC3CC(CC(C3)C1)C2
InChIKey: UDTBTAROQFRJDB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.32, ALogP 3.78, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): Cc1noc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1Cl
InChIKey: XDWYNXBHJHLILV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 309.8, ALogP 3.73, HBA 3, HBD 2, PSA 67.16, QED 0.87
Compound (SMILES): Cc1noc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1C#N
InChIKey: MSYAQEKEYOPTSI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.36, ALogP 2.95, HBA 4, HBD 2, PSA 90.95, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1F
InChIKey: KTOKXVPNYXPKBQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 308.36, ALogP 3.64, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1C
InChIKey: ZEODBGLFVGZFRX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 3.81, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1nc(-c2ccccn2)nc(SCCc2ccccc2)c1Cl
InChIKey: MYCTYVPWNJZLME-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.87, ALogP 4.84, HBA 4, HBD 0, PSA 38.67, QED 0.49
Compound (SMILES): Cc1nc(-c2cccnc2)nc(NCc2ccccc2)c1Cl
InChIKey: IMCQHMXFPWWXDL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.79, ALogP 4.11, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1nc(-c2ccccn2)nc(SCc2ccccc2)c1Cl
InChIKey: MAVZBFPQRABQFH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.84, ALogP 4.79, HBA 4, HBD 0, PSA 38.67, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccn2)nc(N(C)Cc2ccccc2)c1Cl
InChIKey: OLXMMONMZJCVPR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.81, ALogP 4.14, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CNc1nc(-c2ccccn2)nc(C)c1Cl
InChIKey: XQVVWZJJBRCXOY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.69, ALogP 2.54, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl
InChIKey: BDLJLGRTYOMPEG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.81, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl
InChIKey: NKOKQUJHLXEFFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.33, ALogP 5.65, HBA 6, HBD 1, PSA 66.83, QED 0.52
Compound (SMILES): Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O
InChIKey: YMTYZTXUZLQUSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 256.35, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2ncccc2c1
InChIKey: RSUZUZKBDOAVRK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 325.44, ALogP 3.12, HBA 4, HBD 2, PSA 54.77, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2cccnc2c1
InChIKey: RQAFGGGBYCABKL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.44, ALogP 3.12, HBA 4, HBD 2, PSA 54.77, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1cccc2cnccc12
InChIKey: MEDAAXZEGZPOSN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 325.44, ALogP 3.12, HBA 4, HBD 2, PSA 54.77, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1cccc2ncccc12
InChIKey: VDSGHROVXGCVDP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 325.44, ALogP 3.12, HBA 4, HBD 2, PSA 54.77, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2nccnc2c1
InChIKey: MVSPPTFCLNLEHI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.43, ALogP 2.51, HBA 5, HBD 2, PSA 67.66, QED 0.55
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2ncoc2c1
InChIKey: ORTFRYVBMYTAFH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 315.4, ALogP 2.71, HBA 5, HBD 2, PSA 67.91, QED 0.56
Compound (SMILES): Cc1nc2ccc(NC(=S)NCCCn3cncc3C)cc2o1
InChIKey: IJMOSZWKRGKIPD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 329.43, ALogP 3.02, HBA 5, HBD 2, PSA 67.91, QED 0.55
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2scnc2c1
InChIKey: XDNCJHFLYYROAQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 331.47, ALogP 3.18, HBA 5, HBD 2, PSA 54.77, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2ncsc2c1
InChIKey: WJNLEDXMBRAUDQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 331.47, ALogP 3.18, HBA 5, HBD 2, PSA 54.77, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccccn1
InChIKey: QHOWTVWDGHTCCF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 275.38, ALogP 1.96, HBA 4, HBD 2, PSA 54.77, QED 0.65
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1cc2ccccc2cn1
InChIKey: ICZGKYJJEJOBSN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 325.44, ALogP 3.12, HBA 4, HBD 2, PSA 54.77, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2ccccc2n1
InChIKey: GXUIGKWWIFJSEA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.44, ALogP 3.12, HBA 4, HBD 2, PSA 54.77, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1nccc2ccccc12
InChIKey: YEZNYDLKUAYTKM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.44, ALogP 3.12, HBA 4, HBD 2, PSA 54.77, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)CCCC2=O
InChIKey: DSGNYPYXGYJQOD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.47, ALogP 3.09, HBA 4, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)C(=O)CCC2
InChIKey: BBLKWRXKZDIBAD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.47, ALogP 3.09, HBA 4, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)CCCC2O
InChIKey: FFSLNEIFHGWULY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 344.48, ALogP 2.94, HBA 4, HBD 3, PSA 62.11, QED 0.57
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)C(O)CCC2
InChIKey: AFCNSMCLJHZSBR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 344.48, ALogP 2.94, HBA 4, HBD 3, PSA 62.11, QED 0.57
Compound (SMILES): Cc1cncn1CCCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: FZTCBINLNJARNX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 284.32, ALogP 1.29, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2ccn(C)c2c1
InChIKey: XHVRMBKGMOLAPY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 327.46, ALogP 3.06, HBA 4, HBD 2, PSA 46.81, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2cnn(C)c2c1
InChIKey: LDJMNSUWNOEKDI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.45, ALogP 2.45, HBA 5, HBD 2, PSA 59.7, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2cn[nH]c2c1
InChIKey: LVAVJTDZIAHWRV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 314.42, ALogP 2.44, HBA 4, HBD 3, PSA 70.56, QED 0.5
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2nc[nH]c2c1
InChIKey: OASJNKBNBWLAJD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 314.42, ALogP 2.44, HBA 4, HBD 3, PSA 70.56, QED 0.5
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)ncn2C
InChIKey: HMIZZRKGAZGSOX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.45, ALogP 2.45, HBA 5, HBD 2, PSA 59.7, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2ncn(C)c2c1
InChIKey: KHJNVGSPCCMOEH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 328.45, ALogP 2.45, HBA 5, HBD 2, PSA 59.7, QED 0.56
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2ocnc2c1
InChIKey: NCJKVPOZDVVSFK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 315.4, ALogP 2.71, HBA 5, HBD 2, PSA 67.91, QED 0.56
Compound (SMILES): Cc1nc2cc(NC(=S)NCCCn3cncc3C)ccc2o1
InChIKey: IFCDWDYJEKGMDV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.43, ALogP 3.02, HBA 5, HBD 2, PSA 67.91, QED 0.55
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)OCO2
InChIKey: WKFCICZVYQQZTF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 318.4, ALogP 2.3, HBA 5, HBD 2, PSA 60.34, QED 0.65
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)CCO2
InChIKey: OSDDYXBTLSHLFU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 316.43, ALogP 2.5, HBA 4, HBD 2, PSA 51.11, QED 0.66
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)OCC2
InChIKey: IUAMQYPSXGNDDJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 316.43, ALogP 2.5, HBA 4, HBD 2, PSA 51.11, QED 0.66
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)CCCO2
InChIKey: DCVTVEULPLNXDM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.46, ALogP 2.89, HBA 4, HBD 2, PSA 51.11, QED 0.65
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)OCCC2
InChIKey: SWDZVYINELWKTE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.46, ALogP 2.89, HBA 4, HBD 2, PSA 51.11, QED 0.65
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)NCCO2
InChIKey: VZEQJIFWBFCQBU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 331.45, ALogP 2.37, HBA 5, HBD 3, PSA 63.14, QED 0.58
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)OCCN2
InChIKey: JNEFRFOQBZMTIU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 331.45, ALogP 2.37, HBA 5, HBD 3, PSA 63.14, QED 0.58
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)OCCO2
InChIKey: DJEVZVHITAMVGR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.43, ALogP 2.34, HBA 5, HBD 2, PSA 60.34, QED 0.65
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: VODLZXJWEDNALT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 723.22, ALogP 9.94, HBA 7, HBD 1, PSA 85.81, QED 0.13
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: MPAZWRVTQIDWSL-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 546.72, ALogP 2.71, HBA 9, HBD 2, PSA 126.29, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: INYGRZCFSWSMOQ-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 547.71, ALogP 1.77, HBA 9, HBD 2, PSA 129.53, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIKey: XGTBIGDWHOVXDS-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 536.66, ALogP 2.26, HBA 9, HBD 2, PSA 136.25, QED 0.47
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CO)CC5)cccc43)n2)CC1
InChIKey: NGOYZSBSNHRWEM-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 527.65, ALogP 1.33, HBA 9, HBD 3, PSA 132.69, QED 0.42
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCCCC5)cccc43)n2)CC1
InChIKey: BBPWMHYCJRYYFV-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.63, ALogP 3.68, HBA 7, HBD 2, PSA 92.15, QED 0.57
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)C5)cccc43)n2)CC1
InChIKey: YIVZAUQCWPPATQ-GAZRBOARSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 532.69, ALogP 2.32, HBA 9, HBD 2, PSA 126.29, QED 0.47
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1
InChIKey: AHYIIKWTYMCFNB-YIQCUVMYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 533.68, ALogP 2.51, HBA 9, HBD 2, PSA 132.28, QED 0.45
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2cnn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: SSWFFPALFQMQLE-QAQDUYKDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 470.6, ALogP 2.54, HBA 9, HBD 2, PSA 113.24, QED 0.58
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: VUQJMYORHRVTLM-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to JNK1 (unknown origin)
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 469.61, ALogP 3.15, HBA 8, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: GKDIRDHQIHCEGG-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 510.66, ALogP 3.29, HBA 8, HBD 2, PSA 109.22, QED 0.52
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@](C)(O)CC3)n2)CC1
InChIKey: GZFOTMBQLVXWAV-HMRCJKRNSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 483.64, ALogP 3.54, HBA 8, HBD 2, PSA 100.35, QED 0.57
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-n3ncc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: UQNQOFSEHBSJGK-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 526.66, ALogP 3.36, HBA 10, HBD 1, PSA 119.31, QED 0.46
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: DICUPAQYEVZWMP-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.68, ALogP 3.97, HBA 9, HBD 1, PSA 106.42, QED 0.46
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)CC1
InChIKey: BKDFUBKUTUBYSW-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 580.76, ALogP 3.39, HBA 9, HBD 2, PSA 120.66, QED 0.46
Compound (SMILES): CCOC1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)C1
InChIKey: FVPQKFPGPOAQPF-IHJHTLIFSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 594.78, ALogP 4.04, HBA 9, HBD 1, PSA 109.66, QED 0.42
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCn5cnnc5C4)CC3)n2)CC1
InChIKey: DESXXRVFAOVNTC-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 603.75, ALogP 3.04, HBA 11, HBD 1, PSA 131.14, QED 0.35
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCN2CCN(CCO)CC2)c2ccccc2)c1Cl
InChIKey: YVZSXHDGUKDVQB-QHCPKHFHSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.07, ALogP 2.77, HBA 8, HBD 3, PSA 106.51, QED 0.35
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCCN2CCN(CCO)CC2)c2ccccc2)c1Cl
InChIKey: QACWKSJESHQSRJ-DEOSSOPVSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 538.1, ALogP 3.16, HBA 8, HBD 3, PSA 106.51, QED 0.32
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: ZPDZEKYMDZYYJD-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 480.02, ALogP 3.07, HBA 7, HBD 3, PSA 95.07, QED 0.43
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: BZDDMQPTXGUOMI-QFIPXVFZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.04, ALogP 3.46, HBA 7, HBD 3, PSA 95.07, QED 0.4
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NCCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: WPMIZXJYLJVYDI-QFIPXVFZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.03, ALogP 3.54, HBA 7, HBD 3, PSA 78, QED 0.4
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NCCCN2CCN(CCO)CC2)c2ccccc2)c1Cl
InChIKey: LBYCNMYKZOCLLW-DEOSSOPVSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 510.09, ALogP 3.24, HBA 8, HBD 3, PSA 89.44, QED 0.32
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NCCCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: IMNQWEKEDLTCMJ-QHCPKHFHSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 480.06, ALogP 3.93, HBA 7, HBD 3, PSA 78, QED 0.36
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NCCCCN2CCN(CCO)CC2)c2ccccc2)c1Cl
InChIKey: VQYSQNYVEHPJPL-VWLOTQADSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.11, ALogP 3.63, HBA 8, HBD 3, PSA 89.44, QED 0.29
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NS(=O)(=O)CCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: QFUCQQDZDHXNRY-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 516.07, ALogP 2.48, HBA 8, HBD 3, PSA 112.14, QED 0.38
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NS(=O)(=O)CCN2CCN(CCO)CC2)c2ccccc2)c1Cl
InChIKey: CTTDEOXNVFGLFZ-QHCPKHFHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 560.12, ALogP 2.18, HBA 9, HBD 3, PSA 123.58, QED 0.31
Compound (SMILES): COc1cccc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)n1
InChIKey: BYIRXFDIJRLJDH-QFIPXVFZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.07, ALogP 3.46, HBA 8, HBD 3, PSA 104.3, QED 0.35
Compound (SMILES): Cc1nc(-c2cccc(Cl)n2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: QWODNELMNXBHBK-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.49, ALogP 4.11, HBA 7, HBD 3, PSA 95.07, QED 0.34
Compound (SMILES): COc1cccnc1-c1nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)n1
InChIKey: VLRQDEYLMBEMCJ-NRFANRHFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.07, ALogP 3.46, HBA 8, HBD 3, PSA 104.3, QED 0.35
Compound (SMILES): Cc1nc(-c2ncccc2Cl)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: IQBKUUJAQQSHJY-NRFANRHFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.49, ALogP 4.11, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)nc1
InChIKey: XCAJLUVLKKMRAC-QHCPKHFHSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 524.07, ALogP 3.46, HBA 8, HBD 3, PSA 104.3, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(F)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: OGUUREAHYUUHTJ-QFIPXVFZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.03, ALogP 3.59, HBA 7, HBD 3, PSA 95.07, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: JGXOZNCHCVPPRF-QFIPXVFZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 528.49, ALogP 4.11, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(Br)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: LQYXBGTXPLGZCE-QFIPXVFZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 572.94, ALogP 4.22, HBA 7, HBD 3, PSA 95.07, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: GANWDTIDWJRKEZ-QFIPXVFZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 539.04, ALogP 3.36, HBA 9, HBD 3, PSA 138.21, QED 0.25
Compound (SMILES): Cc1nc(-c2ccc(N(C)C)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: PLSOHYMTXJFTJD-DEOSSOPVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 537.11, ALogP 3.52, HBA 8, HBD 3, PSA 98.31, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc(N3CCCC3)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: ZNMJIFZLXAVFEM-SANMLTNESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 563.15, ALogP 4.06, HBA 8, HBD 3, PSA 98.31, QED 0.32
Compound (SMILES): COc1ccnc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)c1
InChIKey: PWPQIEUUVHPJDV-QHCPKHFHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 524.07, ALogP 3.46, HBA 8, HBD 3, PSA 104.3, QED 0.35
Compound (SMILES): Cc1nc(-c2cc(Cl)ccn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: PCLZMEQSUVVPLZ-QFIPXVFZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 528.49, ALogP 4.11, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)Cc2ccccc2)c2ccccc2)c1Cl
InChIKey: BIUBUFSWUJIKQR-QFIPXVFZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.41, ALogP 5.67, HBA 5, HBD 2, PSA 79.8, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCc2ccccc2)c2ccccc2)c1Cl
InChIKey: IWPKHWAHQNLSRO-QHCPKHFHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.44, ALogP 6.06, HBA 5, HBD 2, PSA 79.8, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: QZLKLWALIASERX-DEOSSOPVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.46, ALogP 6.45, HBA 5, HBD 2, PSA 79.8, QED 0.25