lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)ncc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GBIQWIXXIMGSBN-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 425.49, ALogP 4.9, HBA 5, HBD 3, PSA 99.68, QED 0.42
Compound (SMILES): Cc1nc(N)ccc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FLOZSSKXCLVVCZ-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 425.49, ALogP 4.9, HBA 5, HBD 3, PSA 99.68, QED 0.42
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncnc3ccsc23)cc1
InChIKey: UCKCFBNOBCVFOZ-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 453.52, ALogP 5.62, HBA 6, HBD 2, PSA 86.55, QED 0.36
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: UKIQWUBADDJGED-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 460.53, ALogP 6.47, HBA 4, HBD 2, PSA 73.66, QED 0.32
Compound (SMILES): COc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BODURBKYLKKQCW-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 461.91, ALogP 5.06, HBA 6, HBD 2, PSA 95.78, QED 0.39
Compound (SMILES): Cc1cc(Cl)nnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CUVJLSZABDVLFI-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 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nnc1Cl
InChIKey: TWWBSNMZCKQXOG-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 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.43
Compound (SMILES): CCCc1cncnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RYQBSYHYNAHDES-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 439.52, ALogP 5.35, HBA 5, HBD 2, PSA 86.55, QED 0.41
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)nc3ccsc23)cc1
InChIKey: UOEVJNDQEJNQRI-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 487.97, ALogP 6.27, HBA 6, HBD 2, PSA 86.55, QED 0.29
Compound (SMILES): Cc1c(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)ccc2c1NC(=O)C2=O
InChIKey: UXZBAIDWLRPCJI-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 478.5, ALogP 5.06, HBA 5, HBD 3, PSA 106.94, QED 0.35
Compound (SMILES): CCOC(=O)c1nc(C)nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c1C
InChIKey: POBOGVSMPAHZGI-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 497.55, ALogP 5.2, HBA 7, HBD 2, PSA 112.85, QED 0.34
Compound (SMILES): CNc1nccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: ZAUKDWWNHYULHD-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 426.48, ALogP 4.44, HBA 6, HBD 3, PSA 98.58, QED 0.42
Compound (SMILES): Cc1cnc(NC(C)C)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: UVQLOOSAXPYUTK-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 468.56, ALogP 5.53, HBA 6, HBD 3, PSA 98.58, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1
InChIKey: DFALXZLLJYMFLB-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 461.52, ALogP 5.86, HBA 5, HBD 2, PSA 86.55, QED 0.34
Compound (SMILES): Cc1c(Cl)nc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ZUEHOBGGNNPDCM-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 480.35, ALogP 6.02, HBA 5, HBD 2, PSA 86.55, QED 0.27
Compound (SMILES): Cc1cncnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: YTRXKXCNAJZDCZ-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): Cc1cc2[nH]c(=O)[nH]c2cc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LJKZKOFEQZRVPP-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 465.51, ALogP 5.09, HBA 4, HBD 4, PSA 109.42, QED 0.29
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: MEKUKIVEGRKRJE-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 447.49, ALogP 5.56, HBA 5, HBD 2, PSA 86.55, QED 0.37
Compound (SMILES): Cc1cc2cc(F)ccc2nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: NEXNAFFFXCCYAN-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 478.52, ALogP 6.61, HBA 4, HBD 2, PSA 73.66, QED 0.3
Compound (SMILES): N#Cc1cncnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: DSJQMUCJCLAJTM-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 422.44, ALogP 4.27, HBA 6, HBD 2, PSA 110.34, QED 0.5
Compound (SMILES): CSc1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2cc[nH]c2n1
InChIKey: QHCKDNCYVCMLFP-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 482.57, ALogP 5.61, HBA 6, HBD 3, PSA 102.34, QED 0.21
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(C(=O)c2ccc(O)cc2O)C(C)c2ccccc2)cc1
InChIKey: DEKTVODZWOACMS-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 459.93, ALogP 5.92, HBA 5, HBD 2, PSA 86.55, QED 0.36
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(C#N)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GJHJXPRFVBATAI-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 470.92, ALogP 5.24, HBA 6, HBD 2, PSA 110.34, QED 0.39
Compound (SMILES): CCc1nccnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ULDYXESKJVVRFA-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 425.49, ALogP 4.96, HBA 5, HBD 2, PSA 86.55, QED 0.46
Compound (SMILES): Cc1cnc(C)c(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: IWXKGWNNUHNXIQ-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 425.49, ALogP 5.02, HBA 5, HBD 2, PSA 86.55, QED 0.47
Compound (SMILES): Cc1nccnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RRFTXKBNYDUGOU-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 411.46, ALogP 4.71, HBA 5, HBD 2, PSA 86.55, QED 0.5
Compound (SMILES): Cc1c(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)ccc2[nH]ncc12
InChIKey: JPOLQQMKIUUPQB-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 449.51, ALogP 5.8, HBA 4, HBD 3, PSA 89.45, QED 0.32
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc3ccccc3cc2CO)cc1
InChIKey: MZKMBKUQAQZUCD-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 476.53, ALogP 5.65, HBA 5, HBD 3, PSA 93.89, QED 0.29
Compound (SMILES): COc1ccc2nc(-c3ccc(N(Cc4ccccc4)C(=O)c4ccc(O)cc4O)cc3)c(C)cc2c1
InChIKey: YQWCQBPVRRNCQW-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 490.56, ALogP 6.48, HBA 5, HBD 2, PSA 82.89, QED 0.28
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncccc2CO)cc1
InChIKey: GNLVOCHLQYWOLY-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 426.47, ALogP 4.5, HBA 5, HBD 3, PSA 93.89, QED 0.42
Compound (SMILES): O=C(O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1
InChIKey: ZDJIEDAJNPRLDU-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 491.5, ALogP 5.25, HBA 6, HBD 3, PSA 123.85, QED 0.3
Compound (SMILES): NC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1
InChIKey: PJORZKAKNPJHLX-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 490.52, ALogP 4.65, HBA 6, HBD 3, PSA 129.64, QED 0.32
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1
InChIKey: GGLHHBSXQMIUOH-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 519.56, ALogP 5.73, HBA 7, HBD 2, PSA 112.85, QED 0.26
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: OKGHTMUVYQPJOH-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 523.59, ALogP 7.22, HBA 5, HBD 2, PSA 86.55, QED 0.24
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(C(=O)c2ccc(O)cc2O)[C@H](C)c2ccccc2)cc1
InChIKey: DEKTVODZWOACMS-QGZVFWFLSA-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 459.93, ALogP 5.92, HBA 5, HBD 2, PSA 86.55, QED 0.36
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(-c3ccsc3)nc3ccccc23)cc1
InChIKey: GDQUVNXTEMOAEY-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 529.62, ALogP 7.28, HBA 6, HBD 2, PSA 86.55, QED 0.24
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncnc3cccc(F)c23)cc1
InChIKey: PYYKCNSGVXZNCH-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 465.48, ALogP 5.69, HBA 5, HBD 2, PSA 86.55, QED 0.35
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc3ccc(Cl)cc3cc2CO)cc1
InChIKey: RFKMRODKHOMWPX-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 510.98, ALogP 6.31, HBA 5, HBD 3, PSA 93.89, QED 0.25
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncnc3ccc(Cl)cc23)cc1
InChIKey: OGNWTQHDHDYXFZ-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 481.94, ALogP 6.21, HBA 5, HBD 2, PSA 86.55, QED 0.31
Compound (SMILES): Cc1cc(N)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BOELYIXGKQOSAD-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 425.49, ALogP 4.9, HBA 5, HBD 3, PSA 99.68, QED 0.42
Compound (SMILES): Cc1cnc(C#N)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ACNXPVVZLNUXMJ-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 436.47, ALogP 4.58, HBA 6, HBD 2, PSA 110.34, QED 0.47
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ccc(NC3CC3)nn2)cc1
InChIKey: LERTVUNYCHCFGN-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 452.51, ALogP 4.98, HBA 6, HBD 3, PSA 98.58, QED 0.37
Compound (SMILES): Cc1cnc(-c2ccccc2)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QSSUFVBYGQPKKZ-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 487.56, ALogP 6.38, HBA 5, HBD 2, PSA 86.55, QED 0.29
Compound (SMILES): Cc1cnc(-c2cccc(F)c2)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RFKNHVFODMEWLP-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 505.55, ALogP 6.52, HBA 5, HBD 2, PSA 86.55, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nn1
InChIKey: JUQVLQSCAGIPMS-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 3.98, HBA 6, HBD 3, PSA 112.57, QED 0.46
Compound (SMILES): C#Cc1ncc(C)c(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: WZSZSVAXEAMDRW-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 435.48, ALogP 4.69, HBA 5, HBD 2, PSA 86.55, QED 0.44
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ccc(-n3ccnc3)nn2)cc1
InChIKey: VPQFKEUKHREBHN-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 463.5, ALogP 4.59, HBA 7, HBD 2, PSA 104.37, QED 0.38
Compound (SMILES): Cc1cc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)ccc1-c1nc(Cl)ncc1C
InChIKey: GLQXKALGZXUWAK-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 459.93, ALogP 5.67, HBA 5, HBD 2, PSA 86.55, QED 0.38
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc3ccccc3nc2C(F)(F)F)cc1
InChIKey: VFGGXKYPZBLPAR-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 515.49, ALogP 6.57, HBA 5, HBD 2, PSA 86.55, QED 0.28
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nncc3ccccc23)cc1
InChIKey: DUKIOVIRJYIHCJ-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 447.49, ALogP 5.56, HBA 5, HBD 2, PSA 86.55, QED 0.37
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(C(=O)c2ccc(O)cc2O)[C@@H](C)c2ccccc2)cc1
InChIKey: DEKTVODZWOACMS-KRWDZBQOSA-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 459.93, ALogP 5.92, HBA 5, HBD 2, PSA 86.55, QED 0.36
Compound (SMILES): Cc1cc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)ccc1-c1nc2cc(F)ccc2cc1C
InChIKey: NXZAUTSTGXFFAG-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 492.55, ALogP 6.92, HBA 4, HBD 2, PSA 73.66, QED 0.28
Compound (SMILES): Cc1cnc(-c2cccnc2)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WDHYNUDORREHFW-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 488.55, ALogP 5.77, HBA 6, HBD 2, PSA 99.44, QED 0.31
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1F
InChIKey: VYOAYIXIFUZCFD-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 463.9, ALogP 5.5, HBA 5, HBD 2, PSA 86.55, QED 0.38
Compound (SMILES): Cc1nccnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1F
InChIKey: AFIUGQYNBQJGCQ-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 429.45, ALogP 4.85, HBA 5, HBD 2, PSA 86.55, QED 0.47
Compound (SMILES): Cc1cc2ccc(F)cc2nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1F
InChIKey: XVWMKQUTWZZPBY-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 496.51, ALogP 6.75, HBA 4, HBD 2, PSA 73.66, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2C)c2ccccc2n1
InChIKey: LQWLZWXXEDPSNE-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 475.55, ALogP 6.17, HBA 5, HBD 2, PSA 86.55, QED 0.32
Compound (SMILES): COc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1C
InChIKey: PQGRCUCVUGCZCL-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 475.93, ALogP 5.37, HBA 6, HBD 2, PSA 95.78, QED 0.36
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ccc(N3CCCC3)nn2)cc1
InChIKey: CYCPFZAESMPFHW-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 466.54, ALogP 5, HBA 6, HBD 2, PSA 89.79, QED 0.42
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N(Cc4ccccc4)C(=O)c4ccc(O)cc4O)cc3)nn2)cn1
InChIKey: JKYBWGJUJVONEK-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 477.52, ALogP 4.9, HBA 7, HBD 2, PSA 104.37, QED 0.36
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ccc(N3CCOCC3)nn2)cc1
InChIKey: GXCDNCGBGDFQJT-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 482.54, ALogP 4.24, HBA 7, HBD 2, PSA 99.02, QED 0.42
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ccccc2Cl)cc1
InChIKey: IFTRTXSALAQEQH-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 429.9, ALogP 6.27, HBA 3, HBD 2, PSA 60.77, QED 0.39
Compound (SMILES): Cc1nccn1-c1ccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)nn1
InChIKey: STRQELJXTOZAFI-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 477.52, ALogP 4.9, HBA 7, HBD 2, PSA 104.37, QED 0.36
Compound (SMILES): Cc1ncc(C)c(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: RJPPRPHAKHLFQY-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 425.49, ALogP 5.02, HBA 5, HBD 2, PSA 86.55, QED 0.47
Compound (SMILES): Cc1ccc(C)c(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: XJCSYUBFZIVTMY-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 424.5, ALogP 5.62, HBA 4, HBD 2, PSA 73.66, QED 0.44
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(Cl)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: KUUZLDUCOUHSFK-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 480.35, ALogP 6.02, HBA 5, HBD 2, PSA 86.55, QED 0.34
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(-c3ccccc3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BVIIKRMPOJEIEH-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 536.63, ALogP 8.14, HBA 4, HBD 2, PSA 73.66, QED 0.23
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc(C)ncc3C)cc2)cc1
InChIKey: OTFPVMXYNGOMDD-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 439.52, ALogP 5.33, HBA 5, HBD 2, PSA 86.55, QED 0.44
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: ZZUGTNHWRKNYQI-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 480.35, ALogP 6.02, HBA 5, HBD 2, PSA 86.55, QED 0.34
Compound (SMILES): COc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: LLGHHTDOUJTEOP-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 496.35, ALogP 5.72, HBA 6, HBD 2, PSA 95.78, QED 0.33
Compound (SMILES): Cc1ncc(C)c(-c2ccc(N(Cc3ccccc3)C(=O)c3cc(Cl)c(O)cc3O)cc2)n1
InChIKey: ZLXKRJTXTIAIOX-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 459.93, ALogP 5.67, HBA 5, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: IACYEKMVWJLJRQ-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 494.98, ALogP 7.12, HBA 4, HBD 2, PSA 73.66, QED 0.27
Compound (SMILES): Cc1cnc(N(C)C)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VYTZIXBNPBINEG-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 454.53, ALogP 4.78, HBA 6, HBD 2, PSA 89.79, QED 0.44
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(Cn3ccnc3)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: QOMNQNPATGBGFV-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 560.44, ALogP 6.26, HBA 7, HBD 2, PSA 104.37, QED 0.23
Compound (SMILES): Cc1cc(C(=O)N(Cc2ccccc2)c2ccc(-c3nc(Cl)ncc3C)cc2)c(O)cc1O
InChIKey: ZRLCZFBPYKQXIH-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 459.93, ALogP 5.67, HBA 5, HBD 2, PSA 86.55, QED 0.38
Compound (SMILES): COc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(C)c(O)cc2O)cc1
InChIKey: GNDJBXNFNWTZLI-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 475.93, ALogP 5.37, HBA 6, HBD 2, PSA 95.78, QED 0.36
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(C(F)(F)F)c(O)cc2O)cc1
InChIKey: UAEWGXSILGLRLY-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 513.9, ALogP 6.38, HBA 5, HBD 2, PSA 86.55, QED 0.3
Compound (SMILES): Cc1ccc(Cl)cc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RMFQUXUDEHXKBW-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 443.93, ALogP 6.57, HBA 3, HBD 2, PSA 60.77, QED 0.37
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)nn3cccc23)cc1
InChIKey: RURUDPCEMHFKJH-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 470.92, ALogP 5.31, HBA 6, HBD 2, PSA 90.96, QED 0.36
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)c3c(n2)CCSC3)cc1
InChIKey: GGSCCWYZFXWFSL-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 504.01, ALogP 5.84, HBA 6, HBD 2, PSA 86.55, QED 0.33
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(F)c(F)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AOFPXAVMNGTCRQ-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 496.51, ALogP 6.75, HBA 4, HBD 2, PSA 73.66, QED 0.28
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2cccc3ccccc23)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ATAZLBPUEKWIQK-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 510.59, ALogP 7.62, HBA 4, HBD 2, PSA 73.66, QED 0.25
Compound (SMILES): CSc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc4ccccc4cc3C)cc2)cc1
InChIKey: FLTFRGSYYNLONU-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 506.63, ALogP 7.19, HBA 5, HBD 2, PSA 73.66, QED 0.24
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(Cl)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: SEPZNDHAPWBUAH-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 494.98, ALogP 7.12, HBA 4, HBD 2, PSA 73.66, QED 0.27
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCN(C)C)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: LPHLPBGMCXQWKA-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 430.55, ALogP 5.62, HBA 6, HBD 1, PSA 63.42, QED 0.39
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: SURZSIASYREFNM-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 433.58, ALogP 5.18, HBA 7, HBD 1, PSA 63.17, QED 0.41
Compound (SMILES): Cc1nc(NCC2CCCN(C(=O)c3ccc[nH]3)C2)cc(-c2ccc3ncsc3c2)n1
InChIKey: LQIOMZYGDQZEJV-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 432.55, ALogP 4.35, HBA 6, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CCc1ccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C)n2)cc1
InChIKey: VDRSMIANPRLMIE-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 397.53, ALogP 5.59, HBA 5, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(C)c2)n1
InChIKey: XMENBBHSBMPRKW-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 401.49, ALogP 5.47, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): Cc1nc(NCC2CCCN(C(=O)C3(C)CC3)C2)cc(-c2ccc3ncsc3c2)n1
InChIKey: KLVDTKXERXLJFE-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 421.57, ALogP 4.51, HBA 6, HBD 1, PSA 71.01, QED 0.66
Compound (SMILES): Cc1nc(NCC2CCCN(C(=O)C3CCCC3)C2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XGCOFSBLESQONL-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 435.6, ALogP 4.9, HBA 6, HBD 1, PSA 71.01, QED 0.62
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(C(C)C)cc2)n1
InChIKey: LRMJRVNXBHTUIG-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 411.55, ALogP 6.15, HBA 5, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): Cc1nc(NCC2CCCN(C(=O)C3CCC3)C2)cc(-c2ccc3ncsc3c2)n1
InChIKey: VJDDTTIHMCBWNA-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 421.57, ALogP 4.51, HBA 6, HBD 1, PSA 71.01, QED 0.66