lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc(-c2cnc3ccc(NC4CCOCC4)nn23)c1
InChIKey: NRYQFUGOLUZWBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.37, ALogP 2.57, HBA 6, HBD 2, PSA 77.47, QED 0.73
Compound (SMILES): Cn1cc(-c2nc(NCCN)c3c4c(sc3n2)CCCC4)cn1
InChIKey: YPJLAUDFBNPNBY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 328.45, ALogP 2.34, HBA 7, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: SKMKJBYBPYBDMN-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.4, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIKey: NATALHCUHSIDAV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.75, ALogP 5.61, HBA 4, HBD 1, PSA 43.38, QED 0.57
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIKey: YMZUHOSJDOLEJQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.34, ALogP 5.27, HBA 4, HBD 1, PSA 43.38, QED 0.62
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)cn1)OC(F)(F)O2
InChIKey: LUZPKYMYKKLPPR-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 390.34, ALogP 5.27, HBA 4, HBD 1, PSA 43.38, QED 0.62
Compound (SMILES): Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl
InChIKey: VNKRULBLDZWQMS-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 427.21, ALogP 6.13, HBA 4, HBD 1, PSA 43.38, QED 0.54
Compound (SMILES): FC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4Cl)nc3)cc2O1
InChIKey: VBUOYDRHEOUCES-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 409.22, ALogP 5.99, HBA 4, HBD 1, PSA 43.38, QED 0.58
Compound (SMILES): Fc1ccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c(Cl)c1
InChIKey: IFUIPGPHXJOQGH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 427.21, ALogP 6.13, HBA 4, HBD 1, PSA 43.38, QED 0.54
Compound (SMILES): COc1ccccc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIKey: ATJZJFNKLXGVLI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 404.8, ALogP 5.34, HBA 5, HBD 1, PSA 52.61, QED 0.62
Compound (SMILES): Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1
InChIKey: VQLUDVVLMTYQHA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.76, ALogP 5.47, HBA 4, HBD 1, PSA 43.38, QED 0.64
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)CCC2
InChIKey: QWIOZAZVNUWPFH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.41, ALogP 5.44, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): Cc1ccccc1CNc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cn1
InChIKey: MBPRBMDDBLSBKX-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.38, ALogP 5.3, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3ccccc3Cl)nc1)OC(F)(F)O2
InChIKey: OZQKZLXKHACBKG-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 388.8, ALogP 5.64, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3ccccc3F)nc1)OC(F)(F)O2
InChIKey: WUNPDOLKYDVBIY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 372.35, ALogP 5.13, HBA 4, HBD 1, PSA 43.38, QED 0.69
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIKey: BYKSGIBZZYJFEU-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 406.79, ALogP 5.78, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NCc3c(F)cc(F)cc3F)cn1)OC(F)(F)O2
InChIKey: DBZZSOMQAHKBJT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 409.31, ALogP 4.8, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OCCO2
InChIKey: RHXJHBCGYPESSM-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.38, ALogP 4.72, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OCCO3)cn1
InChIKey: GLYLTGABZNXPCI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 388.8, ALogP 5.06, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): Cc1cc(F)ccc1CNc1ccc(-c2nc3c(cc2Cl)OCCO3)cn1
InChIKey: TYLYZQCUXXHCHC-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.83, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Cc1cc2c(cc1-c1cnc(OCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIKey: DISKBJQZHVUTRK-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 408.76, ALogP 5.15, HBA 5, HBD 0, PSA 53.47, QED 0.6
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2ccccc2F)nc1
InChIKey: SLHMKIFZLKLVFR-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 350.32, ALogP 4.25, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cccc2F)nc1
InChIKey: JZKAXYYHWSWINW-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.31, ALogP 4.39, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)cc1F
InChIKey: OOCSVMNMAALMAP-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.3, ALogP 4.53, HBA 4, HBD 1, PSA 42.74, QED 0.67
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 PKR R532W 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 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 PKR R532W 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 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 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 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 PKR R532W 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 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 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.65, ALogP 4.5, HBA 6, HBD 2, PSA 99.6, QED 0.51
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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.55, 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 PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.53, 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.61, ALogP 3.63, 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 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 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 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 483.58, 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 PKR R532W 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 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 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 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 wild type PKR (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 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 wild type PKR (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 wild type PKR (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 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 wild type PKR (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 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 wild type PKR (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 561.06, ALogP 4.6, HBA 7, HBD 3, PSA 125.62, QED 0.33
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 PKR R532W 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 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 wild type PKR (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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 536.53, 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 540.55, 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.61, ALogP 3.75, 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 wild type PKR (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 PKR R532W 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 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 R532W 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 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 wild type PKR (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 wild type PKR (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 wild type PKR (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 PKR R532W 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 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 wild type PKR (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 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 PKR R532W 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 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 wild type PKR (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 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 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 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 PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 575.61, 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 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 504.59, ALogP 1.44, HBA 8, HBD 2, PSA 146.63, QED 0.51
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 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 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 PKR R532W 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 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 PKR R532W 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 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 PKR R532W 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 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 wild type PKR (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 PKR R532W 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 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 PKR R532W 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 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 wild type PKR (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 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 wild type PKR (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 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 PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.57, 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 wild type PKR (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 wild type PKR (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 2.93, HBA 7, HBD 2, PSA 119.91, QED 0.51
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 fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WJKWCGYIPOTSBR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 529.04, ALogP 5.96, HBA 6, HBD 2, PSA 89.79, QED 0.29