lovingscience/chembl-v37-raw-activities huggingface dataset:
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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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): 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 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 wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell 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 wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 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 wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.6, ALogP 3.86, HBA 6, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OROKREMTLDVXJJ-IRMYBRCSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.47, ALogP 4.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ncccc2F)CC1
InChIKey: BJFMUPJBARPVDD-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 506.56, ALogP 3.69, HBA 6, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2OC(F)(F)F)CC1
InChIKey: VUDHHPBMJXRFKZ-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 571.58, ALogP 5.06, HBA 6, HBD 2, PSA 108.83, QED 0.34
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1OC(F)F)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: VMUCWWDHVOQUAX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 588.03, ALogP 5.41, HBA 6, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: DAVNJIBUEPOVGD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 569.61, ALogP 5.26, HBA 5, HBD 2, PSA 99.6, QED 0.33
Compound (SMILES): Cc1cccnc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: ITIYPECUUYRMRY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 502.6, ALogP 3.86, HBA 6, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cc(F)cc2s1
InChIKey: LIDKWVVWLBTXAU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 561.06, ALogP 4.6, HBA 7, HBD 3, PSA 125.62, QED 0.33
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: QBWNPVKKLJFYFN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 528.06, ALogP 4.87, HBA 6, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: YQTFRTCVNRFSPI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 487.58, ALogP 4.16, HBA 5, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: WHTJPCKRYOYDFR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 556.47, ALogP 5.47, HBA 5, HBD 2, PSA 99.6, QED 0.34
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccnc2C(F)(F)F)CC1
InChIKey: WHXWYUSOTBLIBC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 556.57, ALogP 4.57, HBA 6, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: JTGUGSWLWPKCGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 468.58, ALogP 3.44, HBA 6, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccncc2Cl)CC1
InChIKey: ZZOJOJQKOQOSKU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 523.01, ALogP 4.21, HBA 6, HBD 2, PSA 112.49, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: UUCXHQSXFCYWGI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 523.01, ALogP 4.21, HBA 6, HBD 2, PSA 112.49, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: HLTAFUPEVCHANE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ncccc2C(F)(F)F)CC1
InChIKey: SHJKHJRDBNITSV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 556.57, ALogP 4.57, HBA 6, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2F)CC1
InChIKey: JPAMHWDNBGBSTC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 505.57, ALogP 4.3, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cc(F)ccc2Cl)CC1
InChIKey: YYPHAGOVVLBZMS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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): CCCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: RGVVPHRCRWFSGE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 4.19, HBA 5, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2F)CC1
InChIKey: OKALSSHDQMUFEK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 3.78, HBA 6, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(F)c2F)CC1
InChIKey: MUNDAAVZFINRMH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 537.59, ALogP 4.52, HBA 5, HBD 2, PSA 99.6, QED 0.38
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: TWVRLLNZVFNVRQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 552.05, ALogP 4.82, HBA 6, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): Cc1nc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)ccc1F
InChIKey: BNFQLZGCEQTXES-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 0.41
Compound (SMILES): CC(C)CC1(CO)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: ZDHWRURKUSLOFY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 481.62, ALogP 4.3, HBA 5, HBD 2, PSA 99.6, QED 0.52
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: BNGKOZFVWCNJPD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 473.62, ALogP 4.11, HBA 6, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(C(F)(F)F)n2)CC1
InChIKey: URZNCRZXQOFFLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 556.57, ALogP 4.57, HBA 6, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N2CCC(O)(c3cccc(F)c3F)CC2)ccc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: OPBSYUPSUQHJTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 538.58, ALogP 4.14, HBA 6, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CC2CC2(F)F)CC1
InChIKey: AFQXYFLJXZZBCV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 501.56, ALogP 4.05, HBA 5, HBD 2, PSA 99.6, QED 0.53
Compound (SMILES): Cc1cc(C(=O)N2CCC(O)(c3cccc(Cl)c3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: OOGHIYXDMPEYQT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 536.05, ALogP 5.12, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: WIEYPWJTVIGIMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 529.59, ALogP 4.5, HBA 6, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: BBKYXDVTWRBSQV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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)(c2cnsc2)CC1
InChIKey: IBMRUSRNXOXYGX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 494.6, ALogP 3.62, HBA 7, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): CCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: GQKMGRIFTDKOKK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 453.56, ALogP 3.8, HBA 5, HBD 2, PSA 99.6, QED 0.59
Compound (SMILES): COc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: PHFRGDHFDVEEPY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 517.61, ALogP 4.17, HBA 6, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2)CC1
InChIKey: SWCGPGRSTYISQV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 502.6, ALogP 3.64, HBA 6, HBD 2, PSA 112.49, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ccoc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: WEDKFKRHFGHBLQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 511, ALogP 5.01, HBA 5, HBD 2, PSA 99.85, QED 0.39
Compound (SMILES): CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4cccnc34)cc2)CC1
InChIKey: WNKQLLGKEVGHDR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 499.61, ALogP 4.58, HBA 5, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccn2)CC1
InChIKey: VAEKNZFGIDXEMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 502.6, ALogP 3.64, HBA 6, HBD 2, PSA 112.49, QED 0.42
Compound (SMILES): Cc1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(Cl)c1
InChIKey: WLDVJXUMVVKCIJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 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)(c2ncccc2Cl)CC1
InChIKey: SISOAMSNQUCSJR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 523.01, ALogP 4.21, HBA 6, HBD 2, PSA 112.49, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: IQVVGQSCXCXBTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 565.67, ALogP 3.56, HBA 7, HBD 2, PSA 133.74, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: URNNJAPRYGRTLZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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)(c2ccc(F)cc2)CC1
InChIKey: JMDVTGNSRNDNGD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 505.57, ALogP 4.3, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): CC(C)(C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: QKHWTRQARIBWRB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 0.6
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cc(F)cc3cccnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: ASJNIUGCRXYBMH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 505.57, ALogP 4.3, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: FXBOZWFDEISTHN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 521.04, ALogP 5.42, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KSXRAGCMEANXGI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4cccnc34)cc2)CC1
InChIKey: CKNQLFJWYBBLRM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 485.58, 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)(CCC(F)F)CC1
InChIKey: YMOLZRSAGDBPFP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 489.54, ALogP 4.05, HBA 5, HBD 2, PSA 99.6, QED 0.52
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc3nsnc3c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KJNKYXSLAGIONT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 508.63, ALogP 3.7, HBA 7, HBD 2, PSA 112.49, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccncc2)CC1
InChIKey: QXEQQLUIYSUXOP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): Cc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)n1
InChIKey: BTFIVWBBNBLLRV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 516.62, ALogP 3.95, HBA 6, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: BFXWPVNBCLFTLQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 547.04, ALogP 4.68, HBA 6, HBD 2, PSA 123.39, QED 0.37
Compound (SMILES): Cc1nc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: OLSSXHKZILRLPY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 537.04, ALogP 4.52, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): COc1ncccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: UTSMDJNMEROZJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 518.6, ALogP 3.56, HBA 7, HBD 2, PSA 121.72, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CC2CCC2)CC1
InChIKey: BNMJCXUNQPUDMN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2OC(F)F)CC1
InChIKey: UZTZRFUFOQSYLV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 534.59, ALogP 4.05, HBA 7, HBD 2, PSA 121.72, QED 0.45
Compound (SMILES): CC(C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: BYEYEFMWBRHGRS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 453.56, ALogP 3.66, HBA 5, HBD 2, PSA 99.6, QED 0.61
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccccc2C(F)F)CC1
InChIKey: ZQFASPZOZAKGPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 543.62, ALogP 5.16, HBA 6, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccnc2F)CC1
InChIKey: SZBVVGQATFVJTG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 506.56, ALogP 3.69, HBA 6, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cc(F)cnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: KXJBCHBLNORODC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 505.57, ALogP 4.3, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3nccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: WPUPDUXMMHAOGU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 542.54, ALogP 3.97, HBA 6, HBD 2, PSA 112.49, QED 0.39
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) 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 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) 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)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) 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 0.35
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) 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 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) 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 572.09, ALogP 5.97, HBA 5, HBD 2, PSA 99.6, QED 0.27
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) 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 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) 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 538.58, ALogP 4.14, HBA 6, HBD 2, PSA 112.49, QED 0.37
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: Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 2, PSA 81.08, QED 0.7
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)cc1
InChIKey: KWRKREIMUZALFH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.56, ALogP 5.23, HBA 5, HBD 2, PSA 90.31, QED 0.35
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 PDHK1 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IPKCZFASRCPGGP-AYRXBEOTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 453.41, ALogP 2.92, HBA 5, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KQGWVBVSXWROQI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 519.45, ALogP 5, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CC(C)(O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: MADNOYVTASEBLR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 483.59, ALogP 3.16, HBA 6, HBD 3, PSA 119.83, QED 0.5
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: OVAUFUNGFOPVGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1
InChIKey: DYBXHCXWSVVWRY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 571.58, ALogP 5.06, HBA 6, HBD 2, PSA 108.83, QED 0.34
Compound (SMILES): CCOC(=O)C1(CC(C)C)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: CZMGWNNTAKLVJV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 523.66, ALogP 4.87, HBA 6, HBD 1, PSA 105.67, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(C2CC2)CC1
InChIKey: MTCMGYIZFCQPEB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 451.55, ALogP 3.41, HBA 5, HBD 2, PSA 99.6, QED 0.62
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ocnc34)cc2)CC1
InChIKey: DIHYPVJFYDNSMU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 457.55, ALogP 3.64, HBA 6, HBD 2, PSA 112.74, QED 0.58
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc(O)c3N)cc2)CC1
InChIKey: FBDYCGOUXGKTTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (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 447.56, ALogP 2.79, HBA 6, HBD 4, PSA 132.96, QED 0.4
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XFKGXBZSDIBBEB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccsc1
InChIKey: NMUFGVINDAIMKX-ZJOUEHCJSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of Nox2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.43, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: RUSUEDHOOJCQAP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523.56, ALogP 4.44, HBA 5, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)cc1
InChIKey: KWRKREIMUZALFH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by ELISA
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 496.56, ALogP 5.23, HBA 5, HBD 2, PSA 90.31, QED 0.35
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: Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XFKGXBZSDIBBEB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)cc1
InChIKey: KWRKREIMUZALFH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.56, ALogP 5.23, HBA 5, HBD 2, PSA 90.31, QED 0.35
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: Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by ELISA
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XFKGXBZSDIBBEB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by ELISA
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XFKGXBZSDIBBEB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.4