lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)CC1
InChIKey: SRGMWBGARPWYIE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.6, ALogP 4.19, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: PRJXRAPAWYJLPZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.03, ALogP 4.81, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2Cl)CC1
InChIKey: IAFPCKYJNIXIGB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CC2CCC2)CC1
InChIKey: GLEFMSHGFRNELU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.6, ALogP 4.19, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(Cc2ccccc2C(F)(F)F)CC1
InChIKey: DJSHAAUMPSMFFD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 575.63, ALogP 5.33, HBA 6, HBD 2, PSA 99.6, QED 0.32
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)(F)F)CC1
InChIKey: UXWAIEZVMYLCRX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 555.58, ALogP 5.18, HBA 5, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): CCc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: JVWIAPGPYFHAKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 515.64, ALogP 4.72, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cc(F)cnc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: CXFNLQVBBXXSRO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.6, ALogP 4.38, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): Cc1nc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: JVFIRLAVBRFMGQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.59, ALogP 4, HBA 6, HBD 2, PSA 112.49, QED 0.38
Compound (SMILES): CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: WKCVRVPZHIXDQS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.61, ALogP 3.83, HBA 6, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: MEXHMEKSYXRKDS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 4.25, HBA 5, HBD 2, PSA 99.6, QED 0.41
Compound (SMILES): CC1(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)CC1
InChIKey: HSHMWJVEVGESPJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 485.63, ALogP 4.25, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccc(F)c(Br)n2)CC1
InChIKey: RBRPTWFCJVOGCX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 585.46, ALogP 4.46, HBA 6, HBD 2, PSA 112.49, QED 0.33
Compound (SMILES): CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: GUVVYVGCYUAMDV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.65, ALogP 4.5, HBA 6, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): COc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIKey: ZCLSLUVGOQNYAX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 531.63, ALogP 4.25, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1OC(F)(F)F)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: BFSCUKOYZWXUEV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 606.02, ALogP 5.71, HBA 6, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): CC(C)CC1(C=O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: WPVDYBAOQDDCPY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.6, ALogP 4.5, HBA 5, HBD 1, PSA 96.44, QED 0.5
Compound (SMILES): Cc1cc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: KDGMBJSLJKOURT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.6, ALogP 4.61, HBA 5, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: USSQKNWAABQOEY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 467.59, ALogP 4.05, HBA 5, HBD 2, PSA 99.6, QED 0.57
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: IUSWDTMURYUZPC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 536.05, ALogP 5.12, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2)CC1
InChIKey: CVRHSGAFCDWKFY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 505.57, ALogP 4.3, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: MCTNWENDXFZBCU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CC2CC2)CC1
InChIKey: AZVGRTRSJBARJF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.58, ALogP 3.8, HBA 5, HBD 2, PSA 99.6, QED 0.58
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2)CC1
InChIKey: NZDJEHBMAZGNLX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.63, ALogP 3.83, HBA 7, HBD 3, PSA 125.62, QED 0.47
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(F)n2)CC1
InChIKey: CPULQLOAIRLJRP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 520.59, ALogP 3.78, HBA 6, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): Cc1ncccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: LXVUSEXLVXGVGX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 502.6, ALogP 3.86, HBA 6, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): Cc1nc(C)c(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)s1
InChIKey: RJTHGJRYSYXOSA-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 431.52, ALogP 5.08, HBA 6, HBD 2, PSA 86.55, QED 0.46
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QMXIGKOHRUDNMV-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 446.89, ALogP 4.76, HBA 6, HBD 2, PSA 99.44, QED 0.43
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(Cl)nc3c2COCC3)cc1
InChIKey: NVRAUEPOJJGWNR-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 488.93, ALogP 4.52, HBA 7, HBD 2, PSA 108.67, QED 0.4
Compound (SMILES): Cc1nc(C(F)(F)F)nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c1C
InChIKey: DBXNHBYAKVCUIO-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 494.47, ALogP 5.43, HBA 6, HBD 2, PSA 99.44, QED 0.38
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(Cl)nc3[nH]ccc23)cc1
InChIKey: ZIFCELNSGBFFMV-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 471.9, ALogP 4.93, HBA 6, HBD 3, PSA 115.23, QED 0.31
Compound (SMILES): Cc1nc(N(C)C)nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c1C
InChIKey: IBMUKGYGACLEFX-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 469.55, ALogP 4.48, HBA 7, HBD 2, PSA 102.68, QED 0.43
Compound (SMILES): Cc1c(Cl)nc(Cl)nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: NWMJMHFFGFLKED-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 481.34, ALogP 5.41, HBA 6, HBD 2, PSA 99.44, QED 0.29
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(C(F)(F)F)ccc2C(F)(F)F)cc1
InChIKey: LWANOOQLXUIBNR-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 533.43, ALogP 6.44, HBA 5, HBD 2, PSA 86.55, QED 0.29
Compound (SMILES): Cc1csc2ncnc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)c12
InChIKey: ZFJDGFVQLHEQAQ-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 468.54, ALogP 5.32, HBA 7, HBD 2, PSA 99.44, QED 0.36
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nccc3occc23)cc1
InChIKey: NHJSRTDZTJCDNF-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 437.46, ALogP 5.15, HBA 6, HBD 2, PSA 99.69, QED 0.39
Compound (SMILES): CCc1cnc(C)nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: DCNGBYQCXLQEGF-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 440.5, ALogP 4.67, HBA 6, HBD 2, PSA 99.44, QED 0.45
Compound (SMILES): Nc1nccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: LZPBHKDTKUKUHN-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 413.44, ALogP 3.38, HBA 7, HBD 3, PSA 125.46, QED 0.46
Compound (SMILES): Cc1nc(N)ccc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VMWNPNDQUZYIJD-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 426.48, ALogP 4.29, HBA 6, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): COc1cc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)ncn1
InChIKey: OQAQHRHZFNJACH-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 428.45, ALogP 3.81, HBA 7, HBD 2, PSA 108.67, QED 0.48
Compound (SMILES): CSc1nc(Cl)cc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: SXTSKZJPHVLTGF-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 478.96, ALogP 5.17, HBA 7, HBD 2, PSA 99.44, QED 0.22
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccnc3ccsc23)cc1
InChIKey: UPADXVTXPUIQHN-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 453.52, ALogP 5.62, HBA 6, HBD 2, PSA 86.55, QED 0.36
Compound (SMILES): N#Cc1cc(Cl)nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c1
InChIKey: ZPZZDUZWJYDYLH-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 456.89, ALogP 4.93, HBA 6, HBD 2, PSA 110.34, QED 0.41
Compound (SMILES): COc1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)cc1OC
InChIKey: HEXHAXYTCHXSDE-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 457.49, ALogP 4.42, HBA 7, HBD 2, PSA 105.01, QED 0.42
Compound (SMILES): Cc1cc(Cl)nnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BLYGBTJJUCYVKJ-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 446.89, ALogP 4.76, HBA 6, HBD 2, PSA 99.44, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)nnc1Cl
InChIKey: MFMJMTKASSMAOZ-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 446.89, ALogP 4.76, HBA 6, HBD 2, PSA 99.44, QED 0.46
Compound (SMILES): CCOC(=O)c1nc(C)nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c1C
InChIKey: KBVOJICNQPJUJF-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 498.54, ALogP 4.59, HBA 8, HBD 2, PSA 125.74, QED 0.35
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(Cl)nc3ccsc23)cc1
InChIKey: IADGIMNBHNDASQ-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 488.96, ALogP 5.66, HBA 7, HBD 2, PSA 99.44, QED 0.31
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: LEEJMBYAQJQTKH-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 437.46, ALogP 5.15, HBA 6, HBD 2, PSA 99.69, QED 0.39
Compound (SMILES): CCCc1cncnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XDODDLXHYAFNEQ-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 440.5, ALogP 4.75, HBA 6, HBD 2, PSA 99.44, QED 0.43
Compound (SMILES): COc1cnc(Cl)nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RWEVXAYNUMFKQD-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 462.89, ALogP 4.46, HBA 7, HBD 2, PSA 108.67, QED 0.41
Compound (SMILES): CCNc1cc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)ncn1
InChIKey: ZZLZEKKLRLTIFM-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 441.49, ALogP 4.23, HBA 7, HBD 3, PSA 111.47, QED 0.39
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccnc3ccccc23)cc1
InChIKey: COUSOMVIZHQVSD-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 447.49, ALogP 5.56, HBA 5, HBD 2, PSA 86.55, QED 0.37
Compound (SMILES): Cc1cncnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: HRGHVNLOWYYXON-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): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: SMVAGRMCNSHZSE-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 448.48, ALogP 4.95, HBA 6, HBD 2, PSA 99.44, QED 0.39
Compound (SMILES): CNc1nccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: KJLDAZXRXYFABW-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 427.46, ALogP 3.84, HBA 7, HBD 3, PSA 111.47, QED 0.43
Compound (SMILES): CSc1nc2c(c(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)n1)CCC2
InChIKey: CGVWGFJCSIEGMF-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 484.58, ALogP 5.01, HBA 7, HBD 2, PSA 99.44, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1
InChIKey: RNTYLKBKNBSZRZ-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 462.51, ALogP 5.26, HBA 6, HBD 2, PSA 99.44, QED 0.37
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccncc2C(F)(F)F)cc1
InChIKey: DORLUGVNLOIGRM-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 465.43, ALogP 5.42, HBA 5, HBD 2, PSA 86.55, QED 0.41
Compound (SMILES): CCc1cc2ccccc2nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QHJFTTUKFOBFLQ-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 6.12, HBA 5, HBD 2, PSA 86.55, QED 0.31
Compound (SMILES): Cc1cc2cc(F)ccc2nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: SEVNNHIKOJORJJ-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 479.51, ALogP 6, HBA 5, HBD 2, PSA 86.55, QED 0.32
Compound (SMILES): Cc1cc2ccc(F)cc2nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VSILXTCNJOYVMG-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 479.51, ALogP 6, HBA 5, HBD 2, PSA 86.55, QED 0.32
Compound (SMILES): Cc1cc2cccc(C)c2nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WDRQXVFLXOKRJF-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 475.55, ALogP 6.17, HBA 5, HBD 2, PSA 86.55, QED 0.32
Compound (SMILES): N#Cc1cncnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FUZLEGHZXWDCEJ-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 423.43, ALogP 3.67, HBA 7, HBD 2, PSA 123.23, QED 0.5
Compound (SMILES): CSc1nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c2cc[nH]c2n1
InChIKey: KBPIBCOYSDAVTN-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 483.55, ALogP 5, HBA 7, HBD 3, PSA 115.23, QED 0.23
Compound (SMILES): Cc1cc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)cnc1Cl
InChIKey: QIWKHIDJUHXURP-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 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ncccc2CO)cc1
InChIKey: YXFWMLSASHCKTQ-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 427.46, ALogP 3.89, HBA 6, HBD 3, PSA 106.78, QED 0.43
Compound (SMILES): COc1ccc2nc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)c(C)cc2c1
InChIKey: VYKMSOWLHYXBQY-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 491.55, ALogP 5.87, HBA 6, HBD 2, PSA 95.78, QED 0.31
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc3ccccc3cc2CO)cc1
InChIKey: DETHPTLCNQPATN-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 477.52, ALogP 5.05, HBA 6, HBD 3, PSA 106.78, QED 0.32
Compound (SMILES): Cc1c(Cl)ncc2cc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)ccc12
InChIKey: RLOWADXJJOIPFU-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 495.97, ALogP 6.52, HBA 5, HBD 2, PSA 86.55, QED 0.27
Compound (SMILES): CCOc1ccc2nc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)c(C)cc2c1
InChIKey: KSZQDJRJEOAMGC-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 505.57, ALogP 6.26, HBA 6, HBD 2, PSA 95.78, QED 0.27
Compound (SMILES): Cc1cc2cc(Cl)ccc2nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MAOQMVOWAGEFMY-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 495.97, ALogP 6.52, HBA 5, HBD 2, PSA 86.55, QED 0.29
Compound (SMILES): CCc1nccnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BHZPYYSEFDVWSI-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 426.48, ALogP 4.36, HBA 6, HBD 2, PSA 99.44, QED 0.48
Compound (SMILES): Cc1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)n1
InChIKey: BPENJAZRRPYLII-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 426.48, ALogP 4.41, HBA 6, HBD 2, PSA 99.44, QED 0.49
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(Cl)nc2)cc1
InChIKey: LCKHESHHDRJTGC-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 431.88, ALogP 5.06, HBA 5, HBD 2, PSA 86.55, QED 0.43
Compound (SMILES): Cc1nccnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: HSWNMIYZOPIDJT-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): CC(=O)Nc1ccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1
InChIKey: RDQPHEXXJKNAOV-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 467.53, ALogP 5.27, HBA 5, HBD 3, PSA 102.76, QED 0.36
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1
InChIKey: VYLUWADEXBTAKK-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 520.55, ALogP 5.13, HBA 8, HBD 2, PSA 125.74, QED 0.28
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: FVFCRSWZGMIZLJ-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 516.48, ALogP 5.97, HBA 6, HBD 2, PSA 99.44, QED 0.3
Compound (SMILES): Cc1c(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)ccc2[nH]ncc12
InChIKey: LRTRJKLQCXZWED-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 450.5, ALogP 5.19, HBA 5, HBD 3, PSA 102.34, QED 0.34
Compound (SMILES): NC(=O)c1nc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc2n1
InChIKey: WDXMISQNCLNDBP-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 491.51, ALogP 4.05, HBA 7, HBD 3, PSA 142.53, QED 0.33
Compound (SMILES): COc1cc2ncnc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)c2cc1OC
InChIKey: IRDKTGPPLHYYAY-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 508.53, ALogP 4.97, HBA 8, HBD 2, PSA 117.9, QED 0.32
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: FXSKCEQLFOBMDL-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 524.58, ALogP 6.62, HBA 6, HBD 2, PSA 99.44, QED 0.25
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc3ccc(Cl)cc3cc2CO)cc1
InChIKey: BKDNQJWYCYZJSK-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 511.97, ALogP 5.7, HBA 6, HBD 3, PSA 106.78, QED 0.27
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: RHPDTFFVJORFRB-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 471.9, ALogP 5.8, HBA 6, HBD 2, PSA 99.69, QED 0.34
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ncnc3cccc(F)c23)cc1
InChIKey: OSDLTSPJAGPTBO-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 466.47, ALogP 5.09, HBA 6, HBD 2, PSA 99.44, QED 0.37
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ncnc3ccc(Cl)cc23)cc1
InChIKey: SJMDYWZGLZAXAR-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 482.93, ALogP 5.6, HBA 6, HBD 2, PSA 99.44, QED 0.34
Compound (SMILES): Cc1cc(N)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XEPIMXDDZBNZED-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 426.48, ALogP 4.29, HBA 6, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(-c3ccsc3)nc3ccccc23)cc1
InChIKey: SWNYIJMCGIPOHE-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 530.61, ALogP 6.68, HBA 7, HBD 2, PSA 99.44, QED 0.25
Compound (SMILES): Nc1ccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)nn1
InChIKey: YMHMCOXCJZYREN-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 413.44, ALogP 3.38, HBA 7, HBD 3, PSA 125.46, QED 0.46
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(-n3ccnc3)nn2)cc1
InChIKey: MCXCRPGSSRXNSR-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 464.49, ALogP 3.98, HBA 8, HBD 2, PSA 117.26, QED 0.39
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(NC3CC3)nn2)cc1
InChIKey: NLNXUWMXAHDPHC-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 453.5, ALogP 4.37, HBA 7, HBD 3, PSA 111.47, QED 0.38
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nncc3ccccc23)cc1
InChIKey: IEFVTRWACVIMOZ-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 448.48, ALogP 4.95, HBA 6, HBD 2, PSA 99.44, QED 0.39
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2cc3cncnc3[nH]2)cc1
InChIKey: UJTYOMBCTFBFIQ-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 437.46, ALogP 4.28, HBA 6, HBD 3, PSA 115.23, QED 0.38
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc3ccccc3nc2C(F)(F)F)cc1
InChIKey: CHZVUAKJYKVZQQ-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 516.48, ALogP 5.97, HBA 6, HBD 2, PSA 99.44, QED 0.3
Compound (SMILES): CNc1nnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c2ccccc12
InChIKey: LLRQCJONWPRDEN-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 477.52, ALogP 4.99, HBA 7, HBD 3, PSA 111.47, QED 0.32
Compound (SMILES): Cc1nccn1-c1ccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)nn1
InChIKey: QZVAODMTQVLKOL-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 478.51, ALogP 4.29, HBA 8, HBD 2, PSA 117.26, QED 0.37
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(N3CCCC3)nn2)cc1
InChIKey: LMWQGAKXUZKVSM-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 467.53, ALogP 4.4, HBA 7, HBD 2, PSA 102.68, QED 0.43