lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(Oc2ccccc2)C1
InChIKey: USLSUKRZLZOLHO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 459.53, ALogP 3.94, HBA 5, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1
InChIKey: LBPCXFWYJJZAOO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 3.47, HBA 5, HBD 2, PSA 99.6, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N2CC(NC(=O)c3ccccn3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: XVXKYFXKWDRQFP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 501.57, ALogP 2.99, HBA 6, HBD 2, PSA 121.36, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N2CC(Oc3ccccc3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: JEJVORFOOWSASF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 4.25, HBA 5, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(OCc2ccccc2)C1
InChIKey: CXRRMLRMCACVGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 4.08, HBA 5, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): O=C(NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1)c1ccccn1
InChIKey: DHASFBVZFCXQHQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 487.54, ALogP 2.69, HBA 6, HBD 2, PSA 121.36, QED 0.43
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CC(Nc2ccccc2)C1
InChIKey: DZKHFVUOCMZLEU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.53, ALogP 4.11, HBA 5, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(c2ccccc2)C1
InChIKey: DJGJQGXVWAMSCJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 459.53, ALogP 3.38, HBA 5, HBD 2, PSA 99.6, QED 0.48
Compound (SMILES): CCS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NSc3cccc4nccnc34)cc2)CC1
InChIKey: KHBDFGZCBBUVMA-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 486.62, ALogP 3.15, HBA 8, HBD 2, PSA 112.49, QED 0.49
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2C#N)CC1
InChIKey: JSHWDSRKPFBENG-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 567.62, ALogP 4.09, HBA 8, HBD 3, PSA 149.41, QED 0.39
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2C#N)CC1
InChIKey: LCLXYXZPIPLERX-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 529.57, ALogP 3.7, HBA 7, HBD 2, PSA 136.28, QED 0.48
Compound (SMILES): Nc1cnc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5cccc(F)c5F)CC4)cc3)cccc2n1
InChIKey: MWYLQVUPFZEBMD-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 539.56, ALogP 3.41, HBA 7, HBD 3, PSA 138.51, QED 0.35
Compound (SMILES): O=C1NCCC1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MUPGUCUJXJTSBS-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 514.63, ALogP 2.59, HBA 7, HBD 3, PSA 128.7, QED 0.46
Compound (SMILES): O=C1NCCC1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: WAVZWKNXGHWYCX-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 509.59, ALogP 1.92, HBA 7, HBD 3, PSA 141.59, QED 0.46
Compound (SMILES): Cc1nscc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: YFUJOFUBZDHFMV-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 523.64, ALogP 3.41, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(Cc2cn[nH]c2)CC1
InChIKey: ZIJMEMUVDZKEPM-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 3.03, HBA 7, HBD 3, PSA 128.28, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2cn[nH]c2)CC1
InChIKey: AJDSMFXJEMJVHU-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 492.56, ALogP 2.36, HBA 7, HBD 3, PSA 141.17, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2cc[nH]n2)CC1
InChIKey: VRUNPDZEQLOQMJ-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 492.56, ALogP 2.36, HBA 7, HBD 3, PSA 141.17, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1
InChIKey: WSECNRLJYDLVDA-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 515.66, ALogP 3.62, HBA 7, HBD 3, PSA 119.83, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1
InChIKey: HQPSZLVMTBFBPN-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 510.62, ALogP 2.95, HBA 7, HBD 3, PSA 132.72, QED 0.48
Compound (SMILES): CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)cn1
InChIKey: SRUBOFBAXCHWNM-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 520.62, ALogP 2.86, HBA 8, HBD 2, PSA 130.31, QED 0.38
Compound (SMILES): CC1(O)CCC(C2(O)CCN(C(=O)c3ccc(NSc4cccc5scnc45)cc3)CC2)CC1
InChIKey: UFDAIHPYCDXIBA-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 497.69, ALogP 5.32, HBA 7, HBD 3, PSA 85.69, QED 0.41
Compound (SMILES): CC1(O)CCC(C2(O)CCN(C(=O)c3ccc(NSc4cccc5nccnc45)cc3)CC2)CC1
InChIKey: NVBOFTYDHZLDKZ-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 492.65, ALogP 4.66, HBA 7, HBD 3, PSA 98.58, QED 0.45
Compound (SMILES): CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIKey: OHYUUDFCFNTNSM-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 525.66, ALogP 3.52, HBA 8, HBD 2, PSA 117.42, QED 0.38
Compound (SMILES): Cn1ccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)n1
InChIKey: DICQJJITMIENSS-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 506.59, ALogP 2.37, HBA 8, HBD 2, PSA 130.31, QED 0.41
Compound (SMILES): Cn1nccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: PIXFETGGUABVSB-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 506.59, ALogP 2.37, HBA 8, HBD 2, PSA 130.31, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ncc(Cl)s2)CC1
InChIKey: RTJMLNBTZWEWLP-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): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ncc(Cl)s2)CC1
InChIKey: ZEXUUFJQBBRRKG-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 530.03, ALogP 3.66, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): Cc1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1
InChIKey: PSWSMTVXRQCWNL-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 523.64, ALogP 3.41, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: VEUIINWORDJVSC-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 520.62, ALogP 2.98, HBA 7, HBD 3, PSA 141.17, QED 0.35
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cncc4cccnc34)cc2)CC1
InChIKey: RXZDSKOJWARNDI-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 468.58, ALogP 3.44, HBA 6, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: KMTKZMAZTXMVIY-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 525.66, ALogP 3.65, HBA 7, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): Cc1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1
InChIKey: UXFYQHJUZCDACT-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 509.61, ALogP 3.32, HBA 8, HBD 2, PSA 125.38, QED 0.42
Compound (SMILES): Cc1nscc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MDHPUGZUQNEHOI-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 528.68, ALogP 4.07, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: HPAAXGIGNJQROP-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 526.64, ALogP 3.91, HBA 8, HBD 2, PSA 125.63, QED 0.39
Compound (SMILES): Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: GOYSELJXMOQEDS-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 521.6, ALogP 3.25, HBA 8, HBD 2, PSA 138.52, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2sncc2Cl)CC1
InChIKey: PZVJPHFFPHBHSS-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)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2c(O)n[nH]c2C(F)(F)F)CC1
InChIKey: FGDINNPVQYHHAK-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 576.56, ALogP 3.09, HBA 8, HBD 4, PSA 161.4, QED 0.27
Compound (SMILES): CC(C)CC1(OP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: WYIIALPXVNNODE-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 553.6, ALogP 4.23, HBA 7, HBD 3, PSA 146.13, QED 0.35
Compound (SMILES): CC(C)CC1(OC(=O)OCOP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MLYWZHABCJTHCA-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 627.63, ALogP 4.34, HBA 10, HBD 3, PSA 181.66, QED 0.17
Compound (SMILES): CC(C)CC1(OC(=O)OCOP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: JNKYKNKEQDOSJV-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 622.59, ALogP 3.67, HBA 10, HBD 3, PSA 194.55, QED 0.17
Compound (SMILES): COc1ccccc1OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIKey: HYFPZHQJVQTXJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 503.58, ALogP 4.26, HBA 6, HBD 1, PSA 97.83, QED 0.4
Compound (SMILES): NC(=O)c1ccc(-c2cnc3ccc(Cc4ccc(F)cc4)nn23)cc1
InChIKey: VPBZVJSBZKCACU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo™ Kinase Assay: 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. The reactions are terminated by addition of 5 microliters of the ADP-Glo™ Reagent component of the ADP-Glo™ Kinase Assay kit to each well. The ADP-Glo™ Reagent comprises an ATP-dependent adenylate cyclase, an inorganic pyrophosphatase and an excess of staurosporine. The adenylate cyclase converts the remaining ATP to cAMP and pyrophospahte, the pyrophosphatase converts the pyrophosphate to phosphate and the staurosporine inhibits the activity of the FYN kinase, the net effect is to remove all residual ATP while preserving the ADP produced by FYN kinase. The terminated reactions are incubated for 40 minutes at room temperature, prior to addition of the Kinase Detection Reagent component of the ADP-Glo Kinase Assay kit to each well. The Kinase Detection Reagent comprises pyruvate kinase, phosphoenol pyruvate (PEP), luciferin and luciferase. The pyruvate kinase converts PEP to pyruvate and in the process generates ATP from the residual ADP present in the terminated reaction. The ATP is then consumed by the luciferase catalyzed, light emitting conversion of luciferin to oxyluciferin producing AMP, pyrophosphate and CO2. The emitted light was measured on an Envion Luminometer to determine the relative activity of the FYN kinase in each well. A 10 point dose-response curve for each potential FYN kinase inhibitor dilution series was used to determine the IC50, of each compound. Details of the analysis, including assay procedures and representative dilution schema for measuring kinase inhibitors are presented in the Technical Manual accompanying the ADP-Glo™ Kinase Assay kit (Doc. TM313, Promega Corp.) as well as U.S. Pat. Nos. 8,183,007 and 8,802,411, the contents of which are incorporated herein, in their entirety.
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.37, ALogP 3.23, HBA 4, HBD 1, PSA 73.28, QED 0.62
Compound (SMILES): NC(=O)c1ccc(-c2cnc3ccc(Cc4ccccc4)nn23)cc1
InChIKey: WSAAZKBUZAQIKB-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 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.38, ALogP 3.09, HBA 4, HBD 1, PSA 73.28, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3ncc(-c4cccs4)n3n2)cn1
InChIKey: NLDBRPSBWKLECG-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 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 281.34, ALogP 2.86, HBA 6, HBD 0, PSA 48.01, QED 0.57
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 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of LZK (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.4, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.71
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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.99, 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) 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): 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) 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): 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) 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 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 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) 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 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 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) 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 wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.65, 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) 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 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 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) 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 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 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) 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 wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.53, 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) 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 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 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) 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 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 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) 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 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) 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 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 509.6, 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) 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 wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 543.07, 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) 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): 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) 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 497.6, ALogP 2.95, HBA 8, HBD 2, PSA 117.42, QED 0.44
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) 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): 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) 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 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 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 536.53, 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) 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 540.59, 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) 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 wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 538.55, 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) 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 wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 542.61, 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) 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 wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 538.55, 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) 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 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 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) 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 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) 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 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 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) 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)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) 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)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) 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(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) 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): 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) 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): 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) 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 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 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) 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): 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) 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