lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2nc(C(F)(F)F)ccc2C(F)(F)F)cc1
InChIKey: LAYRFABAFXXPJI-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 538.47, ALogP 7.11, HBA 5, HBD 2, PSA 73.66, QED 0.27
Compound (SMILES): Cc1nc(C(F)(F)F)nc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c1C
InChIKey: QOELMWDOBVLXJQ-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 499.51, ALogP 6.1, HBA 6, HBD 2, PSA 86.55, QED 0.35
Compound (SMILES): Nc1nccc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: FWAGQRSZXOLXIU-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 418.48, ALogP 4.05, HBA 7, HBD 3, PSA 112.57, QED 0.45
Compound (SMILES): N#Cc1cc(Cl)nc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c1
InChIKey: DMRYQVKMFLNWSN-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 461.93, ALogP 5.59, HBA 6, HBD 2, PSA 97.45, QED 0.38
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2nc3ccccc3cc2CO)cc1
InChIKey: APAAARZFLHIFBC-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 482.56, ALogP 5.71, HBA 6, HBD 3, PSA 93.89, QED 0.29
Compound (SMILES): COc1cnc(Cl)nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WWLYTLJSAFQGMH-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 467.93, ALogP 5.13, HBA 7, HBD 2, PSA 95.78, QED 0.38
Compound (SMILES): CCc1cc2ccccc2nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RZRGIKCTQUZPCE-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 480.59, ALogP 6.78, HBA 5, HBD 2, PSA 73.66, QED 0.28
Compound (SMILES): COc1ccc2nc(-c3ccc(N(Cc4ccsc4)C(=O)c4ccc(O)cc4O)cc3)c(C)cc2c1
InChIKey: NPKWIADENGSXOO-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 496.59, ALogP 6.54, HBA 6, HBD 2, PSA 82.89, QED 0.28
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ncccc2CO)cc1
InChIKey: KOVRSZSOPZOGKG-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 432.5, ALogP 4.56, HBA 6, HBD 3, PSA 93.89, QED 0.42
Compound (SMILES): Cc1cc2cc(F)ccc2nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XPUBHEFMAAKXPB-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 484.55, ALogP 6.67, HBA 5, HBD 2, PSA 73.66, QED 0.29
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2nc(Cl)nc3[nH]ccc23)cc1
InChIKey: ZUKYBPASVPFIRN-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 476.95, ALogP 5.6, HBA 6, HBD 3, PSA 102.34, QED 0.29
Compound (SMILES): CCOc1ccc2nc(-c3ccc(N(Cc4ccsc4)C(=O)c4ccc(O)cc4O)cc3)c(C)cc2c1
InChIKey: MKABIYZUSXZYAJ-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 510.62, ALogP 6.93, HBA 6, HBD 2, PSA 82.89, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1
InChIKey: HPUJDZQHORDXDD-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 472.57, ALogP 5.94, HBA 5, HBD 3, PSA 89.87, QED 0.32
Compound (SMILES): CSc1nc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c2cc[nH]c2n1
InChIKey: RCTLTKLHPVXWPO-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 488.59, ALogP 5.67, HBA 7, HBD 3, PSA 102.34, QED 0.21
Compound (SMILES): Cc1csc2ncnc(-c3ccc(N(Cc4ccsc4)C(=O)c4ccc(O)cc4O)cc3)c12
InChIKey: ZABDZKADBBMWPS-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 473.58, ALogP 5.99, HBA 7, HBD 2, PSA 86.55, QED 0.33
Compound (SMILES): Cc1cc2cc(Cl)ccc2nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MWGZUQCYUXCOAD-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 501.01, ALogP 7.18, HBA 5, HBD 2, PSA 73.66, QED 0.27
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2nc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: ZJNWBDICKMCLPA-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 521.52, ALogP 6.64, HBA 6, HBD 2, PSA 86.55, QED 0.27
Compound (SMILES): COc1cc2cc(Cl)ccc2nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: DAGMFHWZCPXFRJ-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 517.01, ALogP 6.88, HBA 6, HBD 2, PSA 82.89, QED 0.26
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: PGVHVGDHVYWNCJ-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 466.56, ALogP 6.53, HBA 5, HBD 2, PSA 73.66, QED 0.31
Compound (SMILES): Cc1cc2ccc(F)cc2nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XDOZLDFMDMHFKF-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 484.55, ALogP 6.67, HBA 5, HBD 2, PSA 73.66, QED 0.29
Compound (SMILES): COC(=O)c1nc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1
InChIKey: PABSUYDXHABXPY-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 511.56, ALogP 5.4, HBA 8, HBD 2, PSA 112.85, QED 0.29
Compound (SMILES): Cc1ncc(C)c(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: FTXOKVKNUXPMIS-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 431.52, ALogP 5.08, HBA 6, HBD 2, PSA 86.55, QED 0.46
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: IHQZLZAIIDQQJO-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 486.38, ALogP 6.08, HBA 6, HBD 2, PSA 86.55, QED 0.33
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ncnc3cccc(F)c23)cc1
InChIKey: JQGPKLAVIYENMZ-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 471.51, ALogP 5.76, HBA 6, HBD 2, PSA 86.55, QED 0.34
Compound (SMILES): Cc1nccnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RJKCFZMQZBFJEI-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 417.49, ALogP 4.77, HBA 6, HBD 2, PSA 86.55, QED 0.49
Compound (SMILES): CCc1nccnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FBBLZTZRDBASBP-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 431.52, ALogP 5.03, HBA 6, HBD 2, PSA 86.55, QED 0.45
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ncnc3ccc(Cl)cc23)cc1
InChIKey: KJOOJYOQSQOUFA-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 487.97, ALogP 6.27, HBA 6, HBD 2, PSA 86.55, QED 0.3
Compound (SMILES): Cc1ccc(S(N)(=O)=O)nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MBYWTVZBZSZNPI-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 495.58, ALogP 4.02, HBA 7, HBD 3, PSA 133.82, QED 0.37
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2nc(-c3ccsc3)nc3ccccc23)cc1
InChIKey: WSUIKXOSTGDDHK-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 535.65, ALogP 7.35, HBA 7, HBD 2, PSA 86.55, QED 0.23
Compound (SMILES): CCc1cnc(C)nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GNIVANXSNOBJOV-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 445.54, ALogP 5.33, HBA 6, HBD 2, PSA 86.55, QED 0.42
Compound (SMILES): COc1cnc(Cl)nc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: XEMADWNBIKYOSL-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 502.38, ALogP 5.78, HBA 7, HBD 2, PSA 95.78, QED 0.32
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1O)N(Cc1ccsc1)c1ccc(-c2nc(C(F)(F)F)ccc2C(F)(F)F)cc1
InChIKey: NAPUUMNGUCFIDS-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 572.91, ALogP 7.76, HBA 5, HBD 2, PSA 73.66, QED 0.24
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1O)N(Cc1ccsc1)c1ccc(-c2nc(Cl)nc3[nH]ccc23)cc1
InChIKey: KQSLNILVWIYGNY-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 511.39, ALogP 6.25, HBA 6, HBD 3, PSA 102.34, QED 0.24
Compound (SMILES): CCc1cnc(C)nc1-c1ccc(N(Cc2ccsc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: IDHSJIGDSRNKEM-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 479.99, ALogP 5.99, HBA 6, HBD 2, PSA 86.55, QED 0.35
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: SRIGLNBRVFIPOA-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 461.52, ALogP 5.86, HBA 5, HBD 2, PSA 86.55, QED 0.34
Compound (SMILES): COc1cnc(Cl)nc1-c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: LJPQMRUFNGFRST-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 497.34, ALogP 5.11, HBA 7, HBD 2, PSA 108.67, QED 0.36
Compound (SMILES): Cc1cccnc1-c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: TWWQDOUPVZIAIK-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 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.43
Compound (SMILES): Cc1cccnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RVEFUILLSGBHGC-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 411.46, ALogP 4.71, HBA 5, HBD 2, PSA 86.55, QED 0.5
Compound (SMILES): Cc1ccnnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: YDFAOTKZLIYIAB-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 412.45, ALogP 4.11, HBA 6, HBD 2, PSA 99.44, QED 0.51
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCc3cc[nH]n3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: CLGXABNRHAJKNP-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 442.55, ALogP 5.54, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCc3ccon3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XOJHSEGGOGIQKU-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 443.53, ALogP 5.8, HBA 8, HBD 1, PSA 85.96, QED 0.34
Compound (SMILES): COc1cc(-c2cc(NC(C)c3cccc(OCc4ccn(C)n4)c3)nc(C)n2)ccc1C
InChIKey: CWPNECRVOHKQQY-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 443.55, ALogP 5.25, HBA 7, HBD 1, PSA 74.09, QED 0.4
Compound (SMILES): Cc1nc(NC(C)c2ccc(F)c(OCc3ccnn3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: INCMHMIJWCIZHI-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 474.57, ALogP 5.69, HBA 8, HBD 1, PSA 77.75, QED 0.33
Compound (SMILES): COc1cc(-c2cc(NC(C)c3cccc(OCC(N)=O)c3)nc(C)n2)ccc1C
InChIKey: DHZOHRWBLCDDHS-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 406.49, ALogP 3.81, HBA 6, HBD 2, PSA 99.36, QED 0.59
Compound (SMILES): C#CCNS(=O)(=O)c1cccc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: OQGBOBFPTYBFMG-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 463.59, ALogP 4.15, HBA 7, HBD 2, PSA 96.87, QED 0.4
Compound (SMILES): Cc1nc(NC(C)c2ccc(F)c(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XGDFECABCHFGLH-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 444.54, ALogP 5.77, HBA 7, HBD 1, PSA 68.52, QED 0.37
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC#N)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: FGJLERIXFLUNCM-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 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 401.5, ALogP 5.14, HBA 7, HBD 1, PSA 83.72, QED 0.48
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)N3CCCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XYQCDROBTXBGML-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 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 501.66, ALogP 6.02, HBA 7, HBD 1, PSA 80.24, QED 0.33
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)NC(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: DMCPILWKDKVCMN-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 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 461.59, ALogP 5.14, HBA 7, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3ccc4c(c3)CCO4)nc(C)n2)c1
InChIKey: DSMORNXCERLSRU-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.45, ALogP 4.57, HBA 5, HBD 1, PSA 56.27, QED 0.72
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)N3CC3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: ARFHQLKLKKOGCX-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 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 459.58, ALogP 4.84, HBA 7, HBD 1, PSA 80.01, QED 0.4
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)N(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: RETWRZHPIGIYRZ-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 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 447.56, ALogP 4.7, HBA 7, HBD 1, PSA 80.24, QED 0.44
Compound (SMILES): Cc1nc(NC(C)c2cccc(S(N)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: LCRVBJAOZOFZKB-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 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 425.54, ALogP 3.88, HBA 7, HBD 2, PSA 110.86, QED 0.5
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCc3cc(C)on3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: QADTXMAKLIWYIS-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 457.56, ALogP 6.11, HBA 8, HBD 1, PSA 85.96, QED 0.32
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC#N)c2)cc(-c2ccc3ccn(C)c3c2)n1
InChIKey: UUDLTYHJTOXXNX-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 397.48, ALogP 5.02, HBA 6, HBD 1, PSA 75.76, QED 0.49
Compound (SMILES): C#CCOc1cccc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: WLSQHBJZKPAIOH-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 400.51, ALogP 5.25, HBA 6, HBD 1, PSA 59.93, QED 0.45
Compound (SMILES): COc1cccc(C(C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1F
InChIKey: HPXLJOVKQXNRQZ-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 391.45, ALogP 5.83, HBA 5, HBD 1, PSA 60.18, QED 0.46
Compound (SMILES): Cc1nc(NC(C)c2ccc(Cl)c(O)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: VIUDSHCFNIXSLH-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 393.87, ALogP 6.04, HBA 5, HBD 2, PSA 71.18, QED 0.44
Compound (SMILES): COc1cc(-c2cc(NC(C)c3cccc(O)c3)nc(C)n2)ccc1C
InChIKey: YKWBDTUXFVBUHA-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 349.43, ALogP 4.65, HBA 5, HBD 2, PSA 67.27, QED 0.7
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)N3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: WJHLNLAUWPBNOS-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 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 487.63, ALogP 5.63, HBA 7, HBD 1, PSA 80.24, QED 0.36
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)N3CCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: QJSASJRVRYFQSO-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 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.85, HBA 7, HBD 1, PSA 80.24, QED 0.43
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)NCC(C)O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: YRQQENIHMMMNGM-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 477.59, ALogP 4.11, HBA 8, HBD 3, PSA 109.26, QED 0.33
Compound (SMILES): Cc1nc(NC(C)c2cccc(S(=O)(=O)NCCO)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: IYQQNEQYKBKFBT-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 469.59, ALogP 3.51, HBA 8, HBD 3, PSA 117.1, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(F)c(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)n(C)n1
InChIKey: UDHFELOPZHWVRS-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 488.59, ALogP 5.99, HBA 8, HBD 1, PSA 77.75, QED 0.3
Compound (SMILES): COCCNS(=O)(=O)c1cccc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: KMGJEYZQXZHEHX-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 483.62, ALogP 4.16, HBA 8, HBD 2, PSA 106.1, QED 0.34
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: ZLRZWACBORKTDK-GFCCVEGCSA-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 362.46, ALogP 4.94, HBA 6, HBD 2, PSA 70.93, QED 0.54
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)N3CCOCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: IAVVAJKXKRSFQA-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 489.6, ALogP 4.47, HBA 8, HBD 1, PSA 89.47, QED 0.41
Compound (SMILES): Cc1nc(NC(C)c2cc(O)ccc2F)cc(-c2ccc3ncsc3c2)n1
InChIKey: ZIPKCTYPOQMAPU-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 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 5.08, HBA 6, HBD 2, PSA 70.93, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(O)c3)nc(C)n2)c1F
InChIKey: FAMSKNUOXWISFQ-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 353.4, ALogP 4.48, HBA 5, HBD 2, PSA 67.27, QED 0.71
Compound (SMILES): CCN(CC)C(=O)COc1cccc(C(C)Nc2cc(-c3cccc(OC)c3F)nc(C)n2)c1
InChIKey: CWWFZTGCHQSKPP-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 466.56, ALogP 5.02, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): Cc1cc(COc2cccc([C@@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)n(C)n1
InChIKey: DNQDJAISBAHWDC-QGZVFWFLSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.6, ALogP 5.86, HBA 8, HBD 1, PSA 77.75, QED 0.32
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)N3CCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: OXQRMYBYACIKKC-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 473.6, ALogP 5.24, HBA 7, HBD 1, PSA 80.24, QED 0.4
Compound (SMILES): Cc1nc(NC(C)c2cccc(O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: ZLRZWACBORKTDK-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 362.46, ALogP 4.94, HBA 6, HBD 2, PSA 70.93, QED 0.54
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)O)c2)cc(-c2ccc3ccn(C)c3c2)n1
InChIKey: LVEUVIDQZAYYJV-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 416.48, ALogP 4.58, HBA 6, HBD 2, PSA 89.27, QED 0.46
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCCC(=O)O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: PYWPTMRWZYRLOA-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 448.55, ALogP 5.48, HBA 7, HBD 2, PSA 97.23, QED 0.33
Compound (SMILES): CCOC(=O)CCCOc1cccc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: HXWWNNZODAGZNI-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 476.6, ALogP 5.96, HBA 8, HBD 1, PSA 86.23, QED 0.22
Compound (SMILES): Cc1nc(NC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc(-c2ccc3ncsc3c2)n1
InChIKey: PFKLMSXHPDYKDD-INIZCTEOSA-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 439.59, ALogP 5.12, HBA 7, HBD 1, PSA 80.24, QED 0.61
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3[nH]ccc3c2)n1
InChIKey: IFPFXLXRRKNPTC-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 408.51, ALogP 5.51, HBA 5, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): Cc1cccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C)n2)c1
InChIKey: ANBSNADPUYXUOL-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 383.5, ALogP 5.33, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccccc2)n1
InChIKey: ZYXHTGVYFQWAJX-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 369.47, ALogP 5.03, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C)n2)cc1
InChIKey: FVLVQIZDUZNOAM-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 399.5, ALogP 5.03, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(Cl)cc2Cl)n1
InChIKey: BGPVJVDMDYRKKW-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 438.36, ALogP 6.33, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccccc2C)n1
InChIKey: TWCVARAEWDFYQF-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 383.5, ALogP 5.33, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(Cl)c2)n1
InChIKey: IVHVKIKRWWVHOT-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 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.91, ALogP 5.82, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Cc1nc(NCC2CCCN(C(=O)CN(C)C(=O)c3ccccc3)C2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XNIUMTIQEMEVCA-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 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.66, ALogP 4.48, HBA 7, HBD 1, PSA 91.32, QED 0.39
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3ccccc3c2)n1
InChIKey: JBGPVZUWLAAZOC-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 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.53, ALogP 6.18, HBA 5, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): CCCCC(CC)CNc1cc(-c2ccc3ncsc3c2)nc(C)n1
InChIKey: UTENKYGPOONNJU-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 354.52, ALogP 5.69, HBA 5, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Cc1nc(NC(C)c2cccnc2)cc(-c2ccc3ncsc3c2)n1
InChIKey: GOWFVOXLGYVCIS-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 347.45, ALogP 4.63, HBA 6, HBD 1, PSA 63.59, QED 0.58