lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)c3ccno3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: TUNBATNWERUSRO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 570.01, ALogP 5.28, HBA 8, HBD 3, PSA 141.68, QED 0.21
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)CN(C)C)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OVKWQCCELWLPBJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.05, ALogP 4.54, HBA 7, HBD 3, PSA 118.89, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)CC(F)(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OELJZYXPFONPBE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 584.98, ALogP 5.93, HBA 6, HBD 3, PSA 115.65, QED 0.22
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)N3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AIFVLCKMAFANQG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.06, ALogP 5.67, HBA 6, HBD 3, PSA 118.89, QED 0.25
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)N3CCOCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCMAISSCPSAMAJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 588.06, ALogP 4.91, HBA 7, HBD 3, PSA 128.12, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)N3CCN(C)CC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BKLDSUFVHGYTJL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.11, ALogP 4.82, HBA 7, HBD 3, PSA 122.13, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C3CCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: IRGFJNBJMFGIAK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 557.05, ALogP 5.78, HBA 6, HBD 3, PSA 115.65, QED 0.24
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JFLZQOSJTZTZBW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.08, ALogP 6.17, HBA 6, HBD 3, PSA 115.65, QED 0.22
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)[C@H](C)NC(=O)OCc3ccccc3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LSEQOPAXXJYNDG-DEOSSOPVSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 680.16, ALogP 6.29, HBA 8, HBD 4, PSA 153.98, QED 0.12
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)c3ccccc3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FQGSVADEYUKXLF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 579.06, ALogP 6.29, HBA 6, HBD 3, PSA 115.65, QED 0.19
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)c3cccs3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QTUKYQAPKFQRDT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 585.09, ALogP 6.36, HBA 7, HBD 3, PSA 115.65, QED 0.18
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(C)(C)C)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GQJJNFXISBAGPJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.07, ALogP 6.03, HBA 6, HBD 3, PSA 115.65, QED 0.24
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)CN(C)C(=O)c3ccccc3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ZBGFFPYSCHYSJH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 650.14, ALogP 5.75, HBA 7, HBD 3, PSA 135.96, QED 0.16
Compound (SMILES): CNCC(=O)NCc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc(Cl)ncc3C)cc2)cc1
InChIKey: VBFMIBBARUGPCW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 546.03, ALogP 4.2, HBA 7, HBD 4, PSA 127.68, QED 0.23
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)[C@@H]3CCCN3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: IGVAHGVCVWYOAK-SANMLTNESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.07, ALogP 4.73, HBA 7, HBD 4, PSA 127.68, QED 0.23
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)CC(C)(C)C)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VRVKHPDXBMSRRV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.09, ALogP 6.42, HBA 6, HBD 3, PSA 115.65, QED 0.21
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)CO)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AHLHIAWEMFXUMT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.98, ALogP 3.97, HBA 7, HBD 4, PSA 135.88, QED 0.25
Compound (SMILES): COCC(=O)NCc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc(Cl)ncc3C)cc2)cc1
InChIKey: IOPNLVZHGOLZFG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 547.01, ALogP 4.63, HBA 7, HBD 3, PSA 124.88, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C3CCCO3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: IJSPCNWONYJWPQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.05, ALogP 5.16, HBA 7, HBD 3, PSA 124.88, QED 0.25
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCC(F)(F)C3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: NDZDDEMSENNYBA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 565.02, ALogP 6.2, HBA 6, HBD 2, PSA 89.79, QED 0.26
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(CN3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: NIFFCPBINGKORT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.67, ALogP 7.06, HBA 5, HBD 2, PSA 76.9, QED 0.23
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WJKWCGYIPOTSBR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.04, ALogP 5.96, HBA 6, HBD 2, PSA 89.79, QED 0.29
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(CN(C)C)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: KPQVAMQEWISVAQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.63, ALogP 6.53, HBA 5, HBD 2, PSA 76.9, QED 0.26
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(CN3CCOCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MAFQGCYWUSAODD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 559.67, ALogP 6.3, HBA 6, HBD 2, PSA 86.13, QED 0.24
Compound (SMILES): CCNCc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc4ccccc4cc3C)cc2)cc1
InChIKey: JNFBWHSFRTTWQW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.63, ALogP 6.58, HBA 5, HBD 3, PSA 85.69, QED 0.22
Compound (SMILES): Cc1cc(C(=O)N(Cc2ccc(CN3CCCC3)cc2)c2ccc(-c3nc(Cl)ncc3C)cc2)c(O)cc1O
InChIKey: CVXQZBJOFWXPPN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.07, ALogP 6.27, HBA 6, HBD 2, PSA 89.79, QED 0.27
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCCC3)cc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: JEHRFGQQIBNZNA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 563.49, ALogP 6.61, HBA 6, HBD 2, PSA 89.79, QED 0.25
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCCC3C(F)(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AEJYHTHOIUJQFV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 597.04, ALogP 6.89, HBA 6, HBD 2, PSA 89.79, QED 0.23
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CC(O)C3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OBPKOMGRZGMZGW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.01, ALogP 4.54, HBA 7, HBD 3, PSA 110.02, QED 0.3
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CC[C@@H](O)C3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WZCPKLAFIXFELX-RUZDIDTESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.04, ALogP 4.93, HBA 7, HBD 3, PSA 110.02, QED 0.28
Compound (SMILES): COC1CCN(Cc2ccc(CN(C(=O)c3ccc(O)cc3O)c3ccc(-c4nc(Cl)ncc4C)cc3)cc2)C1
InChIKey: WYUKVGVZYSCCDJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 559.07, ALogP 5.58, HBA 7, HBD 2, PSA 99.02, QED 0.27
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CC[C@H](O)C3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WZCPKLAFIXFELX-VWLOTQADSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.04, ALogP 4.93, HBA 7, HBD 3, PSA 110.02, QED 0.28
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCC3(C)C)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LOHICRSBJGVWJA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.07, ALogP 6.35, HBA 6, HBD 2, PSA 89.79, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CC(F)(F)C3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OIHNHZIFLHZXIK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.99, ALogP 5.81, HBA 6, HBD 2, PSA 89.79, QED 0.28
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN[C@@H](C)C(=O)O)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LHEQWVGIOZNGBL-SFHVURJKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.01, ALogP 4.93, HBA 7, HBD 4, PSA 135.88, QED 0.22
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN[C@@H](C)C(=O)OC3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: IDYJKPVDJROWDV-QFIPXVFZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 615.13, ALogP 6.33, HBA 8, HBD 3, PSA 124.88, QED 0.14
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccc(CN2CCCC2)c1)c1ccc(-c2nc(Cl)nc3[nH]ccc23)cc1
InChIKey: WWZIUIJGYUPBNK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 554.05, ALogP 6.13, HBA 6, HBD 3, PSA 105.58, QED 0.21
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCCC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QJENXAOLQDJKKQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.04, ALogP 5.96, HBA 6, HBD 2, PSA 89.79, QED 0.29
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2cccc(CN3CCCC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AWHBSEWLGKQINF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.67, ALogP 7.06, HBA 5, HBD 2, PSA 76.9, QED 0.23
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCCCC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MTLYSRUJNCWFOX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.07, ALogP 6.35, HBA 6, HBD 2, PSA 89.79, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCOCC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MIDBSZHCPLCZDJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.04, ALogP 5.2, HBA 7, HBD 2, PSA 99.02, QED 0.31
Compound (SMILES): Cc1ncc(C)c(-c2ccc(N(Cc3cccc(CN4CCCC4)c3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: RWGHZEYYQZXIIY-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 508.62, ALogP 5.61, HBA 6, HBD 2, PSA 89.79, QED 0.34
Compound (SMILES): Cc1cc2ccc(F)cc2nc1-c1ccc(N(Cc2cccc(CN3CCCCC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JGCZXMWYSLMZHI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 575.68, ALogP 7.59, HBA 5, HBD 2, PSA 76.9, QED 0.21
Compound (SMILES): Cc1cc2ccc(F)cc2nc1-c1ccc(N(Cc2cccc(CN3CCOCC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CWJRLWWUGZRACE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 577.66, ALogP 6.44, HBA 6, HBD 2, PSA 86.13, QED 0.23
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCN(C)CC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WNZMTCCSAXSUHG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 558.08, ALogP 5.11, HBA 7, HBD 2, PSA 93.03, QED 0.3
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCC(F)(F)C3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MMWPRQFKWNVPIR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 565.02, ALogP 6.2, HBA 6, HBD 2, PSA 89.79, QED 0.26
Compound (SMILES): CCN(CC)Cc1cccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc(Cl)ncc3C)cc2)c1
InChIKey: KOTYDNCCCIUNDV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.06, ALogP 6.21, HBA 6, HBD 2, PSA 89.79, QED 0.25
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN(C)C)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MMIWOBFOVOZMKG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503, ALogP 5.43, HBA 6, HBD 2, PSA 89.79, QED 0.33
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCOCC3)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: RQHVRWVZEKQIMD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 579.48, ALogP 5.85, HBA 7, HBD 2, PSA 99.02, QED 0.27
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCCC3)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: CVOZKXRUCRBXSM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.49, ALogP 6.61, HBA 6, HBD 2, PSA 89.79, QED 0.25
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCCCC3)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: NIDZTCVHIXNLMV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 577.51, ALogP 7, HBA 6, HBD 2, PSA 89.79, QED 0.23
Compound (SMILES): CCNCc1cccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc(Cl)ncc3C)cc2)c1
InChIKey: KWEXFSSXIXIUEJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503, ALogP 5.47, HBA 6, HBD 3, PSA 98.58, QED 0.28
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCN3CCCC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: DXKWCTOGXYQRCA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.07, ALogP 5.84, HBA 7, HBD 2, PSA 99.02, QED 0.25
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCCN(C)C)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QOOULEPHTXXQFJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.06, ALogP 5.69, HBA 7, HBD 2, PSA 99.02, QED 0.19
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCN3CCOCC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LNBYJUPTVFIGQB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 575.07, ALogP 5.07, HBA 8, HBD 2, PSA 108.25, QED 0.27
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCCCN3CCOCC3)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WHDSYWKMHQACKG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 603.12, ALogP 5.85, HBA 8, HBD 2, PSA 108.25, QED 0.16
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCN(C)C)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: UKVBAJDPXOGHTO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.03, ALogP 5.3, HBA 7, HBD 2, PSA 99.02, QED 0.28
Compound (SMILES): CCN(CC)CCOc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc4ccccc4cc3C)cc2)cc1
InChIKey: GHNVNCXYLHYQDO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 575.71, ALogP 7.19, HBA 6, HBD 2, PSA 86.13, QED 0.17
Compound (SMILES): Cc1ncc(C)c(-c2ccc(N(Cc3ccc(OCCN4CCOCC4)cc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: RLKCWZUKKXMWLC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 554.65, ALogP 4.73, HBA 8, HBD 2, PSA 108.25, QED 0.31
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(OCCN3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VAEZIOUPBWPWKT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.69, ALogP 6.94, HBA 6, HBD 2, PSA 86.13, QED 0.2
Compound (SMILES): CCN(CC)CCOc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc(C)ncc3C)cc2)cc1
InChIKey: MADDXIDRBJNRSI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 540.66, ALogP 5.74, HBA 7, HBD 2, PSA 99.02, QED 0.25
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(OCCN3CCOCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ILJPMSMIWVQVPA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 589.69, ALogP 6.18, HBA 7, HBD 2, PSA 95.36, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2cnsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FBRKPMZCQHNIJI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 592.72, ALogP 5.31, HBA 9, HBD 3, PSA 132.72, QED 0.21
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cnsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QZBDGZOVSLHCTB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.92, ALogP 4.82, HBA 7, HBD 2, PSA 99.44, QED 0.42
Compound (SMILES): COc1cnc(Cl)nc1-c1ccc(N(Cc2cnsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ZBEYKNGCVKIDQV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.92, ALogP 4.52, HBA 8, HBD 2, PSA 108.67, QED 0.4
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2cnsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JGNOMNUTXPNNSF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.55, ALogP 5.92, HBA 6, HBD 2, PSA 86.55, QED 0.33
Compound (SMILES): CCNC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CPMQORWQQUUADH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.45, ALogP 4.09, HBA 4, HBD 4, PSA 101.9, QED 0.5
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCCC1
InChIKey: NXRWOMYTAQXMNB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 5.01, HBA 4, HBD 4, PSA 101.9, QED 0.43
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)Nc1cccnc1
InChIKey: PSRVQCKIEDOXJH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 4.98, HBA 5, HBD 4, PSA 114.79, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LLCSDGLAHTVQHD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 5.27, HBA 4, HBD 4, PSA 101.9, QED 0.3
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: KFFIRPVAGZHCQX-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.47, ALogP 6.04, HBA 5, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)OCCO3)n1
InChIKey: CPPLOBXPLCLFML-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 4.8, HBA 7, HBD 1, PSA 74.09, QED 0.49
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(-n3cnnn3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: ZSYZZFOGUDVGEH-OAHLLOKOSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.47, ALogP 4.66, HBA 8, HBD 1, PSA 94.55, QED 0.45
Compound (SMILES): CCOC(=O)c1cncc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)c1
InChIKey: CICIAFLDQAXMIG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.61, ALogP 6.47, HBA 8, HBD 1, PSA 89.89, QED 0.26
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3ccc(N(C)C)nc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XDQRVZBPYMUMRI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.61, ALogP 6.36, HBA 7, HBD 1, PSA 66.83, QED 0.31
Compound (SMILES): CCc1coc2ccc(-c3cc(N[C@@H](C)c4cccc(Br)c4)nc(C)n3)cc12
InChIKey: XZACLHXIWIFXHZ-AWEZNQCLSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.35, ALogP 6.7, HBA 4, HBD 1, PSA 50.95, QED 0.38
Compound (SMILES): CCN(CC)c1ncc(-c2cccc([C@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIKey: XWXHJDYXGQUHLZ-SFHVURJKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.66, ALogP 6.54, HBA 8, HBD 1, PSA 79.72, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCc2cc(F)c(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CEFRBRIUVPYLFT-IYRWYFENSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.49, ALogP 4.21, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nc(Br)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: MBOSOSWQTWCCIN-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 493.47, ALogP 3.66, HBA 5, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PBOPWQNHQHNJHJ-GMQQQROESA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.45, ALogP 5.23, HBA 3, HBD 2, PSA 61.44, QED 0.34
Compound (SMILES): CNCCNC(=O)[C@H]1[C@H](C(=O)NCc2nc(C(C)=O)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: UVLFUXKSDUXKOC-DLTLXFJOSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.52, ALogP 1.13, HBA 6, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): CC1CCC(C)N1CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RUXPDJZDMYXGBL-BBSHIZQNSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 514.51, ALogP 4.99, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): CC(CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)N1CCCC1.O=CO
InChIKey: WWYVQWCUXUUHAE-VWZAAADFSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 500.48, ALogP 4.6, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): O=C(NCCC(F)CN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.O=CO
InChIKey: XAZPOIATEGZRDI-DFVSQHGFSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 504.44, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): COCC1CCCN1CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.O=CO
InChIKey: NOWFWKGGBOOFSE-YUDNBZNNSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 530.51, ALogP 4.22, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCC(F)(F)C1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.O=CO
InChIKey: ZBMQHJFMWJDKEI-YMFSJSFGSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 522.43, ALogP 4.45, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2cnc(Br)c(F)c2)[C@@H]2CC[C@H]1C21CC1.O=CO
InChIKey: OYIXMGYOBUUTRO-FSGHUTCMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 507.45, ALogP 3.97, HBA 4, HBD 2, PSA 74.33, QED 0.41
Compound (SMILES): O=C(NCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: XHMXLYUCSJBHCK-RBLKWDMZSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 414.32, ALogP 2, HBA 5, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): O=C(NCCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: KEZGMRYURKZGMZ-LYIQGSDWSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.35, ALogP 2.4, HBA 5, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): O=C(NCCCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: CYELOLARJMLOKR-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 442.38, ALogP 2.79, HBA 5, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): CC(C)(CO)NC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: YGARUQSFQBEOFZ-XKAARJIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.38, ALogP 2.78, HBA 5, HBD 3, PSA 91.32, QED 0.65
Compound (SMILES): O=C(NCCOCCO)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: LAODHUZQKOBJIN-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 458.38, ALogP 2.02, HBA 6, HBD 3, PSA 100.55, QED 0.52