lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)nc1
InChIKey: DGHCWTDEOSPNER-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.59, ALogP 4.08, HBA 7, HBD 0, PSA 54.38, QED 0.53
Compound (SMILES): c1ccc(-c2csc3nc(C4CC4)nc(N4C5CCC4CC(NC4CCC4)C5)c23)cc1
InChIKey: GYPNWSVUCDBTGI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 430.62, ALogP 5.88, HBA 5, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): c1ccc(-c2csc3nc(C4CC4)nc(N4C5CCC4CC(N4CCC4)C5)c23)cc1
InChIKey: AYCSRVUKHGIXPT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 416.59, ALogP 5.44, HBA 5, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): c1ccc(-c2csc3ncnc(N4C5CCC4CC(CNC4CCC4)C5)c23)cc1
InChIKey: NYUKKWDMOALTEQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.58, ALogP 5.25, HBA 5, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): c1cncc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)c1
InChIKey: HYXKALMZDYNXTJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.59, ALogP 4.08, HBA 7, HBD 0, PSA 54.38, QED 0.53
Compound (SMILES): c1ccc(-c2csc3ncnc(N4C5CCC4CC(NC4CCC4)C5)c23)cc1
InChIKey: WZOYBWBJOXERPX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.56, ALogP 5, HBA 5, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): c1ccc(-c2csc3ncnc(N4C5CCC4CC(N4CCC4)C5)c23)cc1
InChIKey: SQBNJPZXURNVCR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.53, ALogP 4.56, HBA 5, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): CC(C)NC1CC2CCC(C1)N2c1ncnc2scc(-c3ccccc3)c12
InChIKey: XKXRZPKBBFMCDD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 378.55, ALogP 4.86, HBA 5, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): CC(C)Oc1ncccc1-c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12
InChIKey: UXZLBAOPLLGLGV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 481.67, ALogP 4.87, HBA 8, HBD 0, PSA 63.61, QED 0.4
Compound (SMILES): COc1ccccc1-c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12
InChIKey: JADUZXPXJACWGP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.62, ALogP 4.7, HBA 7, HBD 0, PSA 50.72, QED 0.46
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12
InChIKey: YWUCMWXUPAHCCX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 493.68, ALogP 4.39, HBA 7, HBD 0, PSA 61.8, QED 0.43
Compound (SMILES): CCOc1ncccc1-c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12
InChIKey: ZKIKWBMDVQCJOU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.64, ALogP 4.48, HBA 8, HBD 0, PSA 63.61, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)c1
InChIKey: JTDJYGRQISPLBM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.68, ALogP 4.39, HBA 7, HBD 0, PSA 61.8, QED 0.43
Compound (SMILES): CC(C)(C)NCC1CC2CCC(C1)N2c1ncnc2scc(-c3ccccc3)c12
InChIKey: WRADCPXOWJTAKT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.6, ALogP 5.49, HBA 5, HBD 1, PSA 41.05, QED 0.62
Compound (SMILES): CC(C)NCC1CC2CCC(C1)N2c1ncnc2scc(-c3ccccc3)c12
InChIKey: MBZYTPDFFGKCEG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 392.57, ALogP 5.1, HBA 5, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): c1ccc(-c2csc3ncnc(N4C5CCC4CC(CN4CCCC4)C5)c23)cc1
InChIKey: WZKYLZZSFJHIPY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.58, ALogP 5.2, HBA 5, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): FC(F)(F)c1nc(N2CCOCC2)c2c(-c3ccccc3)csc2n1
InChIKey: BDMHJTAFSZTUFA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.38, ALogP 4.21, HBA 5, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): NC(=O)C1CCN(c2nc(N3C4CCC3CC(NC3CCC3)C4)c3c(-c4ccccc4)csc3n2)C1
InChIKey: XKTDXCBESMUDEU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.69, ALogP 4.31, HBA 7, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): N#Cc1nc(N2C3CCC2CC(NC2CCC2)C3)c2c(-c3ccccc3)csc2n1
InChIKey: FQICDYYMEAOOHI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 415.57, ALogP 4.87, HBA 6, HBD 1, PSA 64.84, QED 0.66
Compound (SMILES): Nc1c(O)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)cc1
InChIKey: VZJKBSZZXUEORD-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 501.99, ALogP 3.55, HBA 6, HBD 4, PSA 132.96, QED 0.31
Compound (SMILES): Cc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cccc2o1
InChIKey: HRQCPJAONMPUHY-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 526.01, ALogP 4.71, HBA 6, HBD 2, PSA 112.74, QED 0.39
Compound (SMILES): Cc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CC(C)C)CC4)cc3)cccc2o1
InChIKey: HHAFZBWAIYLKER-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 471.58, ALogP 3.95, HBA 6, HBD 2, PSA 112.74, QED 0.56
Compound (SMILES): CNc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CC(C)C)CC4)cc3)cc(Cl)cc2s1
InChIKey: CAMCPRWAEGFQCT-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 537.11, ALogP 4.81, HBA 7, HBD 3, PSA 111.63, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(COCC(F)(F)F)CC1
InChIKey: QTCAUVUKZNTXEX-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 529.56, ALogP 3.64, HBA 7, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MYCHTHBXMCYLSD-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 509.6, ALogP 4.5, HBA 6, HBD 2, PSA 99.6, QED 0.49
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c(O)ncnc34)cc2)CC1
InChIKey: PNHFJXKSMARJSQ-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 484.58, ALogP 3.15, HBA 7, HBD 3, PSA 132.72, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCCC(F)F)CC1
InChIKey: HECRIZLJWQJFOD-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 509.6, ALogP 4.5, HBA 6, HBD 2, PSA 99.6, QED 0.47
Compound (SMILES): C=C(CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1)C(F)(F)F
InChIKey: XAAJCZYTRPZEHJ-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 525.57, ALogP 4.57, HBA 6, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): CC(CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1)C(F)(F)F
InChIKey: AYRNXOJQACAJDH-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 527.59, ALogP 4.65, HBA 6, HBD 2, PSA 99.6, QED 0.49
Compound (SMILES): CC(C)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: VMUWFFNDGPLYIU-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 0.51
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC=C(F)F)CC1
InChIKey: PIYQMEAMLJMVKO-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 507.58, ALogP 4.62, HBA 6, HBD 2, PSA 99.6, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCCC(F)(F)F)CC1
InChIKey: ZWYXHJWBKPJIIF-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 527.59, ALogP 4.8, HBA 6, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)=C(F)F)CC1
InChIKey: LHUHWZZOWLJDMD-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 525.57, ALogP 4.92, HBA 6, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: JSXNZAKZVMYQRV-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 504.56, ALogP 3.83, HBA 6, HBD 2, PSA 112.49, QED 0.51
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCCC(F)(F)F)CC1
InChIKey: NKRQCHQORXXCTR-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 522.55, ALogP 4.13, HBA 6, HBD 2, PSA 112.49, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC(F)=C(F)F)CC1
InChIKey: BEKHFLZVCDZQGO-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 520.53, ALogP 4.26, HBA 6, HBD 2, PSA 112.49, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC=C(F)F)CC1
InChIKey: LFJKWCXNKQVRHP-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 502.54, ALogP 3.96, HBA 6, HBD 2, PSA 112.49, QED 0.51
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCCC(F)F)CC1
InChIKey: ODTDNEWUDZCODG-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 504.56, ALogP 3.83, HBA 6, HBD 2, PSA 112.49, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cc(F)cc3scnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: DHTGICJLUKRUTH-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 546.05, ALogP 5.01, HBA 6, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ccc(N)nc34)cc2)CC1
InChIKey: HIMQAKSURWHZHD-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 3.63, HBA 6, HBD 3, PSA 125.62, QED 0.49
Compound (SMILES): CC(C)(F)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: UGCBGEBHXIUXMM-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 491.61, ALogP 4.2, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(/C=C/CC(F)(F)F)CC1
InChIKey: ITUDSJTUUCPCJM-XNWCZRBMSA-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 525.57, ALogP 4.57, HBA 6, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): CC(CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1)C(F)F
InChIKey: WLLPJANHEPGXEO-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 509.6, ALogP 4.36, HBA 6, HBD 2, PSA 99.6, QED 0.49
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4sc(N)nc34)cc2)CC1
InChIKey: DWOBOHJJJHTHGQ-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 488.64, ALogP 3.69, HBA 7, HBD 3, PSA 125.62, QED 0.49
Compound (SMILES): Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cccc2s1
InChIKey: OPUMUASMHNXUNF-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 543.07, ALogP 4.46, HBA 7, HBD 3, PSA 125.62, QED 0.34
Compound (SMILES): CNc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CC(C)C)CC4)cc3)cccc2s1
InChIKey: OADXPXQIVOAGPF-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 502.66, ALogP 4.15, HBA 7, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): CNc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cccc2s1
InChIKey: PESZIESMWSAHIE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 557.1, ALogP 4.92, HBA 7, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2cn[nH]c2)CC1
InChIKey: CJQYLTUZIYSUTD-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 483.58, ALogP 2.94, HBA 7, HBD 3, PSA 128.28, QED 0.4
Compound (SMILES): Cn1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIKey: FUGZBYCMLOTMQG-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 497.6, ALogP 2.95, HBA 8, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CC(F)(F)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: NXVWSDDZVXNLRW-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 495.57, ALogP 4.11, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c2OCC3)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: QDXBZSQGNOCALT-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 513.02, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c3OCC4)cc2)CC1
InChIKey: DRTLKFCHMJBTIW-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 458.58, ALogP 3.44, HBA 5, HBD 2, PSA 95.94, QED 0.69
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cnc(O)c4cccnc34)cc2)CC1
InChIKey: KPKPAHAGICSAGL-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 484.58, ALogP 3.15, HBA 7, HBD 3, PSA 132.72, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3snnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: RYRCMTFNSULINA-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 529.04, ALogP 4.27, HBA 7, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): Nc1nc2cc(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)c(F)cc2s1
InChIKey: XEWNNUISAJYZQX-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 561.06, ALogP 4.6, HBA 7, HBD 3, PSA 125.62, QED 0.33
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4snnc34)cc2)CC1
InChIKey: UIFOIRZEBSOJBJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 3.51, HBA 7, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CCCC(F)(F)F)CC4)cc3)cccc2s1
InChIKey: LJLPOHABEXCGTL-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 542.61, ALogP 4.38, HBA 7, HBD 3, PSA 125.62, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3[nH]cnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: AJVBZPPIVTYVOM-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 511, ALogP 4.14, HBA 5, HBD 3, PSA 115.39, QED 0.37
Compound (SMILES): Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5cccc(F)c5F)CC4)cc3)cccc2s1
InChIKey: AWVQSAMEACRCAR-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 544.61, ALogP 4.08, HBA 7, HBD 3, PSA 125.62, QED 0.35
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c3OCO4)cc2)CC1
InChIKey: LDPZULCAZCMAPI-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 460.55, ALogP 3.23, HBA 6, HBD 2, PSA 105.17, QED 0.69
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c(O)ncnc23)cc1)N1CCC(O)(/C=C/CC(F)(F)F)CC1
InChIKey: MUTFTKGKAUAKMR-XNWCZRBMSA-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 536.53, ALogP 3.61, HBA 7, HBD 3, PSA 132.72, QED 0.41
Compound (SMILES): Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(/C=C/CC(F)(F)F)CC4)cc3)cccc2s1
InChIKey: DNTZXQFPZKAUMP-XNWCZRBMSA-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 540.59, ALogP 4.16, HBA 7, HBD 3, PSA 125.62, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c(O)ncnc23)cc1)N1CCC(O)(CCC(F)(F)F)CC1
InChIKey: FBZHCPNKDYXLBY-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 524.52, ALogP 3.45, HBA 7, HBD 3, PSA 132.72, QED 0.45
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c(O)ncnc23)cc1)N1CCC(O)(CCCC(F)(F)F)CC1
InChIKey: NCIPMNFYRYZCQZ-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 538.55, ALogP 3.84, HBA 7, HBD 3, PSA 132.72, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c(O)ncnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: GCXKRPCEACOGRT-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 540.55, ALogP 3.54, HBA 7, HBD 3, PSA 132.72, QED 0.35
Compound (SMILES): CC(CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4sc(N)nc34)cc2)CC1)C(F)(F)F
InChIKey: TUSQRPFZKMOGAZ-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 542.61, ALogP 4.23, HBA 7, HBD 3, PSA 125.62, QED 0.43
Compound (SMILES): Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CCC(F)(F)F)CC4)cc3)cccc2s1
InChIKey: KPQILHZERKYMRD-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 528.58, ALogP 3.99, HBA 7, HBD 3, PSA 125.62, QED 0.44
Compound (SMILES): CC(CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c(O)ncnc34)cc2)CC1)C(F)(F)F
InChIKey: SPDPBQLPPMUVKD-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 538.55, ALogP 3.69, HBA 7, HBD 3, PSA 132.72, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CC2CC2(F)F)CC1
InChIKey: LJNUFAXBZGVBMU-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 507.58, ALogP 4.11, HBA 6, HBD 2, PSA 99.6, QED 0.52
Compound (SMILES): Cn1nccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: OHVSBNKWWQXGED-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 511.63, ALogP 3.04, HBA 8, HBD 2, PSA 117.42, QED 0.41
Compound (SMILES): Cn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIKey: BTHRQEFVAJBXEC-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 511.63, ALogP 3.04, HBA 8, HBD 2, PSA 117.42, QED 0.41
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2)CC1
InChIKey: NMJCCLGAAUTDFZ-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 542.61, ALogP 4.22, HBA 7, HBD 3, PSA 125.62, QED 0.41
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2OC(F)F)CC1
InChIKey: JWVJMPXJMPPZCN-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 570.57, ALogP 4.43, HBA 7, HBD 2, PSA 121.72, QED 0.37
Compound (SMILES): Cc1cnc2cccc(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CC(C)C)CC4)cc3)c2n1
InChIKey: OAKCYTJCVDEOQI-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 3.75, HBA 6, HBD 2, PSA 112.49, QED 0.55
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4[nH]c(=O)cnc34)cc2)CC1
InChIKey: YLCRICOBTMEUTP-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 484.58, ALogP 2.74, HBA 6, HBD 3, PSA 132.46, QED 0.49
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nc(N)cnc34)cc2)CC1
InChIKey: PDVSDGCEUOUKTI-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 483.59, ALogP 3.03, HBA 7, HBD 3, PSA 138.51, QED 0.49
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cncnc34)cc2)CC1
InChIKey: UFILNXQCENQJFI-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 468.58, ALogP 3.44, HBA 6, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4[nH]cnc34)cc2)CC1
InChIKey: LOJSEHLDDYXKCP-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 3.38, HBA 5, HBD 3, PSA 115.39, QED 0.53
Compound (SMILES): Cn1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)n1
InChIKey: BQRZNNZRIOQAJM-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 2.95, HBA 8, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ncc(O)nc34)cc2)CC1
InChIKey: LGDVPFDANKTMOC-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 484.58, ALogP 3.15, HBA 7, HBD 3, PSA 132.72, QED 0.49
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ncc(N)nc34)cc2)CC1
InChIKey: IOBUMYRNOLMSIQ-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 483.59, ALogP 3.03, HBA 7, HBD 3, PSA 138.51, QED 0.49
Compound (SMILES): CS(=O)(=O)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: PPJRGTCQAXIZDS-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 2.5, HBA 8, HBD 2, PSA 133.74, QED 0.49
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2F)CC1
InChIKey: FDOSVZMFYDBOKV-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 527.59, ALogP 4.64, HBA 6, HBD 2, PSA 99.6, QED 0.47
Compound (SMILES): CS(=O)(=O)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: QIDZPGIOAQDFAN-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 518.62, ALogP 1.83, HBA 8, HBD 2, PSA 146.63, QED 0.48
Compound (SMILES): CS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: WNFCUPXGQFWQKT-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 509.63, ALogP 2.11, HBA 8, HBD 2, PSA 133.74, QED 0.52
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2OC(F)F)CC1
InChIKey: HRGYHKREXOOFJA-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 575.61, ALogP 5.1, HBA 7, HBD 2, PSA 108.83, QED 0.34
Compound (SMILES): CS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: MCIJWFKDKOPABR-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 504.59, ALogP 1.44, HBA 8, HBD 2, PSA 146.63, QED 0.51
Compound (SMILES): CC(C)(O)CCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: ZYAZXSHLAQWGTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 512.63, ALogP 3.34, HBA 7, HBD 3, PSA 132.72, QED 0.42
Compound (SMILES): CC(C)(O)CCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: OFXOVNZLKVEUOT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W 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 517.67, ALogP 4.01, HBA 7, HBD 3, PSA 119.83, QED 0.42
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2C#N)CC1
InChIKey: GFGWIEHTVZSUFO-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 534.61, ALogP 4.37, HBA 7, HBD 2, PSA 123.39, QED 0.46
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2F)CC1
InChIKey: XNZUUUCNEFEHLI-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 522.55, ALogP 3.97, HBA 6, HBD 2, PSA 112.49, QED 0.49
Compound (SMILES): Cc1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)sn1
InChIKey: OIJWXONMPXQNPH-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 514.65, ALogP 3.99, HBA 8, HBD 2, PSA 112.49, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2scnc2Cl)CC1
InChIKey: MFDQUDMUBKHLAJ-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 535.07, ALogP 4.33, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2nc(Cl)cs2)CC1
InChIKey: XWQMONFBGADULZ-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 535.07, ALogP 4.33, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): Nc1cnc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CCCC(F)(F)F)CC4)cc3)cccc2n1
InChIKey: WSPMVLLIWFZWEM-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 537.56, ALogP 3.71, HBA 7, HBD 3, PSA 138.51, QED 0.42
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2F)CC1
InChIKey: CBLLGXQUKJBTGE-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 560.6, ALogP 4.36, HBA 7, HBD 3, PSA 125.62, QED 0.37
Compound (SMILES): CCS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: WBGHSDWJCPLMNU-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 2.5, HBA 8, HBD 2, PSA 133.74, QED 0.49
Compound (SMILES): Nc1nc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cs1
InChIKey: FBOAHQOHXRMIHN-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 529.67, ALogP 3.35, HBA 9, HBD 3, PSA 138.51, QED 0.35
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nc(N)cnc34)cc2)CC1
InChIKey: OQNHGHCYBIVERW-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 519.57, ALogP 3.42, HBA 7, HBD 3, PSA 138.51, QED 0.43
Compound (SMILES): CN1CCC(C2(CO)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)C1=O
InChIKey: HJGLNSUJKOUGEN-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 528.66, ALogP 2.79, HBA 7, HBD 2, PSA 119.91, QED 0.51
Compound (SMILES): CN1CCC(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)C1=O
InChIKey: QOHMDYAPFWXVLA-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 > 10010 nM (pChEMBL 5)
Descriptors: MW 528.66, ALogP 2.93, HBA 7, HBD 2, PSA 119.91, QED 0.51
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2cc(F)cc(F)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: PSZXPSQMFHHAET-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
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 496.51, ALogP 6.75, HBA 4, HBD 2, PSA 73.66, QED 0.28
Compound (SMILES): Cc1noc(-c2ccccc2CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc4ccccc4cc3C)cc2)n1
InChIKey: ZOEWJMWREFTGRT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
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 542.6, ALogP 6.83, HBA 7, HBD 2, PSA 112.58, QED 0.24
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2cccc(F)c2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: YWXFYJPEKZPXHG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
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 478.52, ALogP 6.61, HBA 4, HBD 2, PSA 73.66, QED 0.3
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VOIQXHYGDJATLD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.52, ALogP 6.61, HBA 4, HBD 2, PSA 73.66, QED 0.3
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc4ccccc4cc3C)cc2)cc1
InChIKey: DUBLNJDCBWRTMM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
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 474.56, ALogP 6.78, HBA 4, HBD 2, PSA 73.66, QED 0.29
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): CC(=O)NCc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(-c3nc(Cl)ncc3C)cc2)cc1
InChIKey: BZFFCPGMBVLZSK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.99, ALogP 5, HBA 6, HBD 3, PSA 115.65, QED 0.3
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JGLCKAMQSKRYAP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 570.96, ALogP 5.54, HBA 6, HBD 3, PSA 115.65, QED 0.25
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(C)C)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BSUOZEMEWCOAJS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.04, ALogP 5.64, HBA 6, HBD 3, PSA 115.65, QED 0.25
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)c3ccco3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: HEXJMSLCMWXENE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.02, ALogP 5.89, HBA 7, HBD 3, PSA 128.79, QED 0.2
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C3CC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: KBTRAOSRQMKRMT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.02, ALogP 5.39, HBA 6, HBD 3, PSA 115.65, QED 0.26