lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC(F)(F)F)CC1
InChIKey: QHLYDSTWOSVXIO-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 508.52, ALogP 3.74, HBA 6, HBD 2, PSA 112.49, QED 0.52
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Cl)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: QCIHUGHJAJFUGH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 556.47, ALogP 5.47, HBA 5, HBD 2, PSA 99.6, QED 0.34
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cc(F)cc3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: XYZNQEXENGDFOI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 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)c2cccc3ccc(F)nc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: ARIRSYSBWQTNHF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): COCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: MJNGYNXYIPIHCA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 469.56, ALogP 3.04, HBA 6, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c2ccccc12)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: SRMNIIIDLJFFTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 572.09, ALogP 5.97, HBA 5, HBD 2, PSA 99.6, QED 0.27
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: MKJZOECLYHJUSA-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 541.55, ALogP 4.58, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2O)CC1
InChIKey: WBGPBQNWWGXBIB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 503.58, ALogP 3.87, HBA 6, HBD 3, PSA 119.83, QED 0.38
Compound (SMILES): Cc1nc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4cccnc34)cc2)CC1
InChIKey: BXUZPGFEQQURLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 538.58, ALogP 4.14, HBA 6, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC(F)F)CC1
InChIKey: XPTCNJNOUXLGII-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 490.53, ALogP 3.44, HBA 6, HBD 2, PSA 112.49, QED 0.52
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3scnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: RHLGUWKUKCYLIF-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 546.05, ALogP 5.01, HBA 6, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1c(F)cc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: ZXKBYRFANZZSTM-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 558.01, ALogP 5.09, HBA 5, HBD 2, PSA 99.6, QED 0.36
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)(F)F)CC1
InChIKey: UDCZALFZZQLUEL-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 513.56, ALogP 4.41, HBA 6, HBD 2, PSA 99.6, QED 0.51
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3nccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: BZJSFELQCYLILB-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 541, ALogP 4.35, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: NEXLZTATSAIBTR-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 580.67, ALogP 5.19, HBA 7, HBD 3, PSA 132.72, QED 0.22
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: YYOKFFDGDGOLGB-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 560.63, ALogP 3.73, HBA 8, HBD 2, PSA 133.16, QED 0.35
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: DVZLRZRNQACFMG-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 573.67, ALogP 3.65, HBA 8, HBD 2, PSA 127.17, QED 0.34
Compound (SMILES): COCCN(C)S(=O)(=O)c1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1
InChIKey: MKLSWPQNKYIZJI-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 562.65, ALogP 3.98, HBA 8, HBD 2, PSA 133.16, QED 0.3
Compound (SMILES): Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OIYUPFCCMSWBCL-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 561.66, ALogP 3.55, HBA 8, HBD 3, PSA 135.96, QED 0.27
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCCC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QVUCYUOEPUWULQ-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 558.66, ALogP 4.88, HBA 7, HBD 2, PSA 123.93, QED 0.33
Compound (SMILES): CC(=O)NCCNS(=O)(=O)c1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1
InChIKey: SSGLCIFUPATCNO-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 575.65, ALogP 3.12, HBA 8, HBD 4, PSA 161.82, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)N2CC(F)(F)C2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QHOUWYKENUNHJU-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 566.59, ALogP 4.35, HBA 7, HBD 2, PSA 123.93, QED 0.34
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OTTAVELDVHXTCV-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 581.65, ALogP 4.58, HBA 8, HBD 3, PSA 145.61, QED 0.23
Compound (SMILES): Cc1cc(S(=O)(=O)NCCCC(N)=O)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: UPILWFINESWASC-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 575.65, ALogP 3.25, HBA 8, HBD 4, PSA 175.81, QED 0.2
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)c(C)c2)CC1
InChIKey: UNPBLERKHDLJAS-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 601.68, ALogP 3.56, HBA 8, HBD 2, PSA 144.24, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccn2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: PXDFEYBLLDKVIR-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 581.65, ALogP 4.58, HBA 8, HBD 3, PSA 145.61, QED 0.23
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BOULTMQWZLESQG-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 594.64, ALogP 5.13, HBA 7, HBD 2, PSA 123.93, QED 0.3
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccncc2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JDTVJGDPHHSONL-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 581.65, ALogP 4.58, HBA 8, HBD 3, PSA 145.61, QED 0.23
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cccnc3)C(=O)c3cc(Cl)c(O)cc3O)cc2)cc1
InChIKey: GNGPZDUCRHGMSX-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 532, ALogP 5.27, HBA 6, HBD 2, PSA 103.2, QED 0.32
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FBJQEEYGPIIGMF-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 487.94, ALogP 4.92, HBA 5, HBD 3, PSA 102.76, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: XXXSMDYBDHDQGN-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 425.87, ALogP 3.7, HBA 5, HBD 2, PSA 93.97, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: TXZUSEYLDDHARR-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 391.43, ALogP 3.04, HBA 5, HBD 2, PSA 93.97, QED 0.7
Compound (SMILES): CN(Cc1cccc2cccnc12)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GLOAJWBQIZQWQB-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 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)cc1
InChIKey: DAEROBSSBHKYDB-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 497.55, ALogP 4.62, HBA 6, HBD 2, PSA 103.2, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)cc1
InChIKey: ZQXYHNKKWDZDRU-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 483.52, ALogP 4.28, HBA 6, HBD 3, PSA 111.99, QED 0.34
Compound (SMILES): CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WTJPKNALVOKWTO-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 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WHROYGBSCLZBMU-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 377.4, ALogP 2.7, HBA 5, HBD 3, PSA 102.76, QED 0.63
Compound (SMILES): O=C(NC1CC1)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QGRHUCQTMFPUBK-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 403.44, ALogP 3.23, HBA 5, HBD 3, PSA 102.76, QED 0.59
Compound (SMILES): CN(Cc1cccs1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: HKOWMWZTRVFJAM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 4.67, HBA 6, HBD 2, PSA 93.97, QED 0.41
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XSDAZBZRAFCIHG-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 519.56, ALogP 4.56, HBA 7, HBD 2, PSA 119.75, QED 0.32
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: DXSHTQLYDJZFPZ-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 448.52, ALogP 2.97, HBA 6, HBD 2, PSA 97.21, QED 0.55
Compound (SMILES): CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: YLRXMIZCOHUBSW-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 492.54, ALogP 4.48, HBA 6, HBD 2, PSA 117.76, QED 0.39
Compound (SMILES): CN(Cc1cccc2cnccc12)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: PFWIRSKQXUBTRD-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 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): CN(Cc1cccc2ncccc12)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: DAZJGMHUAVSRDY-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 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): CN(Cc1ccc2ncccc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AZEWAABGRBVBIV-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 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): CN(Cc1ccnc2ccccc12)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CPGVLIWJPHGGQA-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 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): O=C(c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1)N1CCC(O)CC1
InChIKey: ALFQKEZICCFFKZ-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 447.49, ALogP 2.94, HBA 6, HBD 3, PSA 114.2, QED 0.55
Compound (SMILES): CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: SFSCURJTWONION-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 551.52, ALogP 5.51, HBA 6, HBD 2, PSA 103.2, QED 0.3
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: SJHWCDXURYCYHN-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 517.59, ALogP 5.77, HBA 5, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: PAVCFPGEDQLOLY-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 517.59, ALogP 5.77, HBA 5, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LOVYVQNMKUWWHO-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 560.68, ALogP 4.16, HBA 7, HBD 3, PSA 123.07, QED 0.27
Compound (SMILES): CNS(=O)(=O)c1cnc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1
InChIKey: ZMUKCHBQCXHYLR-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 503.58, ALogP 4.22, HBA 6, HBD 3, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ZKVGLUXDMKCWIO-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 579.68, ALogP 5.79, HBA 6, HBD 3, PSA 119.83, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: YMRTUWQUOKUKQF-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 585.71, ALogP 5.86, HBA 7, HBD 3, PSA 119.83, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCCC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LJWVQRUPOYQFFI-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 557.67, ALogP 5.49, HBA 6, HBD 2, PSA 111.04, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: HJCWKDGMKNSKDF-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 559.64, ALogP 4.34, HBA 7, HBD 2, PSA 120.27, QED 0.35
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VMHNCNBNTNMAKP-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 572.69, ALogP 4.25, HBA 7, HBD 2, PSA 114.28, QED 0.34
Compound (SMILES): COCCN(C)S(=O)(=O)c1cnc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1
InChIKey: DWKVDZOVEXQKRI-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 561.66, ALogP 4.58, HBA 7, HBD 2, PSA 120.27, QED 0.29
Compound (SMILES): CC(=O)NCCNS(=O)(=O)c1cnc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1
InChIKey: OOROYKSAKPQIIL-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 574.66, ALogP 3.73, HBA 7, HBD 4, PSA 148.93, QED 0.21
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc(N(Cc4ccccc4)C(=O)c4ccc(O)cc4O)cc3)c(C)c2)CC1
InChIKey: KSXRKXOWCWUIAV-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 600.7, ALogP 4.17, HBA 7, HBD 2, PSA 131.35, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccccn2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MMJWVDZMUOZQFZ-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 580.67, ALogP 5.19, HBA 7, HBD 3, PSA 132.72, QED 0.22
Compound (SMILES): Cc1cc(S(=O)(=O)NCCCC(N)=O)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RGOBIOYONVITNQ-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 574.66, ALogP 3.86, HBA 7, HBD 4, PSA 162.92, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)N2CC(F)(F)C2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FFQYFHZBUVXVOE-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 565.6, ALogP 4.95, HBA 6, HBD 2, PSA 111.04, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BGNSNJNOWXVGOS-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 580.67, ALogP 5.19, HBA 7, HBD 3, PSA 132.72, QED 0.22
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: IXUAPLGOSSCMSB-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 593.65, ALogP 5.74, HBA 6, HBD 2, PSA 111.04, QED 0.28
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: FKHMXABMILEREF-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 615.11, ALogP 5.84, HBA 7, HBD 3, PSA 132.72, QED 0.19
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cccc(C#N)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: ZHEWBPRGPFLGDJ-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 449.89, ALogP 4.17, HBA 5, HBD 2, PSA 104.87, QED 0.61
Compound (SMILES): CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LVCXBRULNAMCQF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.59, ALogP 5.77, HBA 5, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: RYPRRKODVUFWOR-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 424.88, ALogP 4.3, HBA 4, HBD 2, PSA 81.08, QED 0.64
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc(Cl)c(O)cc2O)c2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: DWHPLMPBMSBBNA-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 438.91, ALogP 4.61, HBA 4, HBD 2, PSA 81.08, QED 0.61
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cccc(O)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: CYQQYDAQIUTFGF-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 440.88, ALogP 4.01, HBA 5, HBD 3, PSA 101.31, QED 0.56
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3cc(Cl)c(O)cc3O)cc2)cc1
InChIKey: FVYKILSKCHTGLH-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 531.01, ALogP 5.88, HBA 5, HBD 2, PSA 90.31, QED 0.3
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MUBBTSZWDVFVLT-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 390.44, ALogP 3.65, HBA 4, HBD 2, PSA 81.08, QED 0.7
Compound (SMILES): CC(c1ccccc1)N(C(=O)c1ccc(O)cc1O)c1ccc(C(=O)N(C)C)cc1
InChIKey: PTHOZJVXXRIJKO-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 404.47, ALogP 4.21, HBA 4, HBD 2, PSA 81.08, QED 0.67
Compound (SMILES): CC(c1ccccc1)N(C(=O)c1cc(Cl)c(O)cc1O)c1ccc(C(=O)N(C)C)cc1
InChIKey: JMALBNYGAWYQAU-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 438.91, ALogP 4.86, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cccc(C)c3)C(=O)c3cc(Cl)c(O)cc3O)cc2)cc1
InChIKey: HGXUPJCQVOCJPF-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 545.04, ALogP 6.19, HBA 5, HBD 2, PSA 90.31, QED 0.28
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: KYVXUIOJZMEURV-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 442.87, ALogP 4.44, HBA 4, HBD 2, PSA 81.08, QED 0.61
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: RCAJKLQERMXBDP-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 492.88, ALogP 5.32, HBA 4, HBD 2, PSA 81.08, QED 0.5
Compound (SMILES): C[C@@H](c1ccccc1)N(C(=O)c1cc(Cl)c(O)cc1O)c1ccc(C(=O)N(C)C)cc1
InChIKey: JMALBNYGAWYQAU-HNNXBMFYSA-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 438.91, ALogP 4.86, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): C[C@H](c1ccccc1)N(C(=O)c1cc(Cl)c(O)cc1O)c1ccc(C(=O)N(C)C)cc1
InChIKey: JMALBNYGAWYQAU-OAHLLOKOSA-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 438.91, ALogP 4.86, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)cc1
InChIKey: KWRKREIMUZALFH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.56, ALogP 5.23, HBA 5, HBD 2, PSA 90.31, QED 0.35
Compound (SMILES): CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: AXRDUQLHWMCRPU-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 534.53, ALogP 6.24, HBA 4, HBD 2, PSA 81.08, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)cc1
InChIKey: SRWDTYBRUURXRH-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 4.88, HBA 5, HBD 3, PSA 99.1, QED 0.33
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ZFKNKAYLMPNXQG-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 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): O=C(NC1CC1)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GZNWYNNZLAFIBJ-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 402.45, ALogP 3.84, HBA 4, HBD 3, PSA 89.87, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JWXPJASZCHGYMR-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 376.41, ALogP 3.3, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CN(Cc1cccc2cccnc12)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WDPNYXUDDXRSAK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.59, ALogP 5.77, HBA 5, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): CN(Cc1cccs1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VABRYHXUDZVHMP-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 472.57, ALogP 5.28, HBA 5, HBD 2, PSA 81.08, QED 0.38
Compound (SMILES): CN(Cc1ccc2ncccc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OCJKXSUPMHLKMC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.59, ALogP 5.77, HBA 5, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MOGXBNWQMVJGSF-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 447.54, ALogP 3.58, HBA 5, HBD 2, PSA 84.32, QED 0.55
Compound (SMILES): O=C(c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)N1CCC(O)CC1
InChIKey: DUGIDRDTPNGLPI-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 446.5, ALogP 3.54, HBA 5, HBD 3, PSA 101.31, QED 0.56
Compound (SMILES): CN(Cc1ccnc2ccccc12)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CMQRMPNDUKKYDW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.59, ALogP 5.77, HBA 5, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): CN(Cc1cccc2cnccc12)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FISZAVZQKBAXLF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.59, ALogP 5.77, HBA 5, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): CN(Cc1cccc2ncccc12)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VBIINDPWMFJGCI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.59, ALogP 5.77, HBA 5, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QRVHAEYWDDFNIT-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 516.6, ALogP 6.37, HBA 4, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JDCIEFIUBZKMJE-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 516.6, ALogP 6.37, HBA 4, HBD 2, PSA 81.08, QED 0.26