lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: YRGRXUCGNDVYDP-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 471.6, ALogP 4.03, HBA 6, HBD 2, PSA 99.6, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIKey: CXTNKVCPFICTPV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 565.67, ALogP 3.56, HBA 7, HBD 2, PSA 133.74, QED 0.37
Compound (SMILES): CCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: GQKMGRIFTDKOKK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 453.56, ALogP 3.8, HBA 5, HBD 2, PSA 99.6, QED 0.59
Compound (SMILES): COc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: PHFRGDHFDVEEPY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 517.61, ALogP 4.17, HBA 6, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2)CC1
InChIKey: SWCGPGRSTYISQV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 502.6, ALogP 3.64, HBA 6, HBD 2, PSA 112.49, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ccoc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: WEDKFKRHFGHBLQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 511, ALogP 5.01, HBA 5, HBD 2, PSA 99.85, QED 0.39
Compound (SMILES): CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4cccnc34)cc2)CC1
InChIKey: WNKQLLGKEVGHDR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.61, ALogP 4.58, HBA 5, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CC2CC2)CC1
InChIKey: UGEJCSFPEMWEHC-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 466.56, ALogP 3.2, HBA 6, HBD 2, PSA 112.49, QED 0.58
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccn2)CC1
InChIKey: VAEKNZFGIDXEMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 502.6, ALogP 3.64, HBA 6, HBD 2, PSA 112.49, QED 0.42
Compound (SMILES): Cc1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(Cl)c1
InChIKey: WLDVJXUMVVKCIJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 536.05, ALogP 5.12, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ncccc2Cl)CC1
InChIKey: SISOAMSNQUCSJR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 523.01, ALogP 4.21, HBA 6, HBD 2, PSA 112.49, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: IQVVGQSCXCXBTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 565.67, ALogP 3.56, HBA 7, HBD 2, PSA 133.74, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: URNNJAPRYGRTLZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: JMDVTGNSRNDNGD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 505.57, ALogP 4.3, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): CC(C)(C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: QKHWTRQARIBWRB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 467.59, ALogP 4.05, HBA 5, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cc(F)cc3cccnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: ASJNIUGCRXYBMH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 505.57, ALogP 4.3, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: FXBOZWFDEISTHN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 521.04, ALogP 5.42, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CC2CC2)CC1
InChIKey: AATOZRSRACJYEE-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 471.6, ALogP 3.86, HBA 6, HBD 2, PSA 99.6, QED 0.57
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KSXRAGCMEANXGI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 555.58, ALogP 5.18, HBA 5, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(/C=C/C(F)F)CC1
InChIKey: WFMYFFKFOVYPIZ-ZHACJKMWSA-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 487.53, ALogP 3.82, HBA 5, HBD 2, PSA 99.6, QED 0.52
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3cccnc23)cc1)N1CCC(O)(CC2CCC2)CC1
InChIKey: VCEJNFGXGCIPCF-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 497.59, ALogP 4.33, HBA 5, HBD 2, PSA 99.6, QED 0.53
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4scnc34)cc2)CC1
InChIKey: KJSVGGIHGYGLQF-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 4.25, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4cccnc34)cc2)CC1
InChIKey: CKNQLFJWYBBLRM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 485.58, ALogP 4.19, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CCC(F)F)CC1
InChIKey: YMOLZRSAGDBPFP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 489.54, ALogP 4.05, HBA 5, HBD 2, PSA 99.6, QED 0.52
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc3nsnc3c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KJNKYXSLAGIONT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 508.63, ALogP 3.7, HBA 7, HBD 2, PSA 112.49, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccncc2)CC1
InChIKey: QXEQQLUIYSUXOP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): Cc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)n1
InChIKey: BTFIVWBBNBLLRV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 516.62, ALogP 3.95, HBA 6, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3cccnc23)cc1)N1CCC(O)(Cc2ccccc2C(F)(F)F)CC1
InChIKey: AJVYSGIELMWPEN-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 587.6, ALogP 5.4, HBA 5, HBD 2, PSA 99.6, QED 0.29
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: BFXWPVNBCLFTLQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 547.04, ALogP 4.68, HBA 6, HBD 2, PSA 123.39, QED 0.37
Compound (SMILES): Cc1nc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: OLSSXHKZILRLPY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 537.04, ALogP 4.52, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): COc1ncccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: UTSMDJNMEROZJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 518.6, ALogP 3.56, HBA 7, HBD 2, PSA 121.72, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CC2CCC2)CC1
InChIKey: BNMJCXUNQPUDMN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 485.63, ALogP 4.25, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2OC(F)F)CC1
InChIKey: UZTZRFUFOQSYLV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 534.59, ALogP 4.05, HBA 7, HBD 2, PSA 121.72, QED 0.45
Compound (SMILES): CC(C)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: BYEYEFMWBRHGRS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 453.56, ALogP 3.66, HBA 5, HBD 2, PSA 99.6, QED 0.61
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccccc2C(F)F)CC1
InChIKey: ZQFASPZOZAKGPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 543.62, ALogP 5.16, HBA 6, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): CC(C)CC1(CO)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: SYAPVLWLLPVWCI-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 4.36, HBA 6, HBD 2, PSA 99.6, QED 0.52
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccnc2F)CC1
InChIKey: SZBVVGQATFVJTG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 506.56, ALogP 3.69, HBA 6, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cc(F)cnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: KXJBCHBLNORODC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 505.57, ALogP 4.3, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): CC(C)CC1(CO)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: OZSGXXVDEYWQDY-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 3.69, HBA 6, HBD 2, PSA 112.49, QED 0.53
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3nccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: WPUPDUXMMHAOGU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 542.54, ALogP 3.97, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC(F)(F)F)CC1
InChIKey: QHLYDSTWOSVXIO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR 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 508.52, ALogP 3.74, HBA 6, HBD 2, PSA 112.49, QED 0.52
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Cl)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: QCIHUGHJAJFUGH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 556.47, ALogP 5.47, HBA 5, HBD 2, PSA 99.6, QED 0.34
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cc(F)cc3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: XYZNQEXENGDFOI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ccc(F)nc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: ARIRSYSBWQTNHF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): COCCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: MJNGYNXYIPIHCA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 469.56, ALogP 3.04, HBA 6, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c2ccccc12)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: SRMNIIIDLJFFTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 572.09, ALogP 5.97, HBA 5, HBD 2, PSA 99.6, QED 0.27
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: MKJZOECLYHJUSA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR 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 541.55, ALogP 4.58, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2O)CC1
InChIKey: WBGPBQNWWGXBIB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 503.58, ALogP 3.87, HBA 6, HBD 3, PSA 119.83, QED 0.38
Compound (SMILES): Cc1nc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4cccnc34)cc2)CC1
InChIKey: BXUZPGFEQQURLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 538.58, ALogP 4.14, HBA 6, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCC(F)F)CC1
InChIKey: XPTCNJNOUXLGII-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR 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 490.53, ALogP 3.44, HBA 6, HBD 2, PSA 112.49, QED 0.52
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3scnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: RHLGUWKUKCYLIF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR 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 546.05, ALogP 5.01, HBA 6, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1c(F)cc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: ZXKBYRFANZZSTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR 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 558.01, ALogP 5.09, HBA 5, HBD 2, PSA 99.6, QED 0.36
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)(F)F)CC1
InChIKey: UDCZALFZZQLUEL-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR 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 513.56, ALogP 4.41, HBA 6, HBD 2, PSA 99.6, QED 0.51
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3nccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: BZJSFELQCYLILB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR 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 541, ALogP 4.35, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MUBBTSZWDVFVLT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 2, PSA 81.08, QED 0.7
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)cc1
InChIKey: KWRKREIMUZALFH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 496.56, ALogP 5.23, HBA 5, HBD 2, PSA 90.31, QED 0.35
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: ZFKNKAYLMPNXQG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 518.57, ALogP 5.16, HBA 6, HBD 2, PSA 106.86, QED 0.31
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3ccc[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: DZRHHZRQFMHMBH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.53, ALogP 6.23, HBA 5, HBD 2, PSA 66.49, QED 0.36
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCn3cccn3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: VIQKJYWXSUEJMH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.58, ALogP 5.51, HBA 8, HBD 1, PSA 77.75, QED 0.33
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XODILMXNRRVGAF-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.61, ALogP 5.57, HBA 7, HBD 1, PSA 63.17, QED 0.34
Compound (SMILES): COc1cc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)ccn1
InChIKey: KILVVGHEWRHTMH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.47, ALogP 4.64, HBA 7, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC3CCCN(C(=O)OC(C)(C)C)C3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: DUEPTQHWTWJJTR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.71, ALogP 7.71, HBA 7, HBD 1, PSA 89.72, QED 0.25
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)NC3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: YTAYKCJEWTWNAI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.66, ALogP 6.06, HBA 7, HBD 2, PSA 89.03, QED 0.3
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cccc(F)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: UZMMNIRZZJLGCC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 7.04, HBA 5, HBD 1, PSA 50.7, QED 0.32
Compound (SMILES): Cc1nc(NCc2ccccc2F)cc(-c2ccc3ncsc3c2)n1
InChIKey: DMBJWPGWPZANLC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 4.81, HBA 5, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COC(=O)COc1cccc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: FOUCSISTDLFYIQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 4.79, HBA 8, HBD 1, PSA 86.23, QED 0.42
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCCS(C)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: IYIMNEYWEFMXFS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.6, ALogP 4.66, HBA 8, HBD 1, PSA 94.07, QED 0.4
Compound (SMILES): Cc1nc(NCC2CCCNC2)cc(-c2ccc3ncsc3c2)n1
InChIKey: UJNRZQPXDVXKSL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.47, ALogP 3.47, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): Cl.O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HBBJDEGKGATNPP-ZFGQPQRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 475.56, ALogP 4.46, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cn1.Cl
InChIKey: SNCFFBIEESGULK-ZFGQPQRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.57, ALogP 3.15, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): Cl.O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc3ncoc3c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GGMISHVMZHIBJF-AZHYNHOSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 448.57, ALogP 3.59, HBA 5, HBD 2, PSA 87.47, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)no1.Cl
InChIKey: RESCBHAAQHNHOC-YMFSJSFGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.56, ALogP 2.42, HBA 5, HBD 2, PSA 87.47, QED 0.47
Compound (SMILES): Cc1csc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1.Cl
InChIKey: CQRYUKIZGSOGDV-MPIUBBFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 428.6, ALogP 3.21, HBA 5, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): Cl.O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nnc(C(F)(F)F)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: WJNHAQPKQCQSEB-NUSSTLEHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 483.56, ALogP 3.32, HBA 6, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): O=C(NCCF)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DDZLHSUYMDZGKZ-RBLKWDMZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 414.3, ALogP 2.76, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: QBVHUCALFFTFFK-CZAMWMTLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 416.5, ALogP 0.78, HBA 6, HBD 3, PSA 131.25, QED 0.43
Compound (SMILES): CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)NCc2nc(C(C)=O)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GMWKYAXBAJVFQT-GMQQQROESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.66, ALogP 3.03, HBA 6, HBD 2, PSA 91.4, QED 0.28
Compound (SMILES): CCOCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: BFLIBBIGXHZPOB-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.4, ALogP 3.44, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: VQWBQKIUINKPEU-HRQSHJORSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.61, ALogP 2.39, HBA 6, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: YTQGBFQHRCMNFT-CYGHRXIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 508.49, ALogP 2.43, HBA 6, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: VUCXVPXSPHMSFI-LTCOOKNTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.55, ALogP 1.47, HBA 6, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: ZMABNPBSQQZFNG-WTLGNFPFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 430.57, ALogP 1.86, HBA 6, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: BDECQJVADYPISL-GMQQQROESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 485.65, ALogP 1.54, HBA 7, HBD 2, PSA 94.64, QED 0.31
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCN3CCNC3=O)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: BFHKMHULOMZLOX-LTCOOKNTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.56, ALogP 0.93, HBA 6, HBD 3, PSA 120.5, QED 0.4
Compound (SMILES): CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IZRSUTIZAORRAF-CYGHRXIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 495.49, ALogP 3.91, HBA 5, HBD 2, PSA 74.33, QED 0.38
Compound (SMILES): O=C(NCCF)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: BVVWHSFRDXVLHP-YYIAUSFCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.31, ALogP 2.98, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CCN(CC)CCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GOWPOGXTOLFNHL-KAOXLYBCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.5, ALogP 4.13, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CN1CCN(CCCNC(=O)[C@H]2[C@H](C(=O)NCc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: ZVTRSXBYIXTFES-KAOXLYBCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 515.5, ALogP 2.65, HBA 4, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): CN(C)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XEOGSEAYOYQENB-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.39, ALogP 2.57, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): O=C(NCCN1CCNC1=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KFGBFHBVTJGLSL-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 487.4, ALogP 2.04, HBA 3, HBD 3, PSA 90.54, QED 0.51
Compound (SMILES): COCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IMULJJJTKRFLKD-LYIQGSDWSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.34, ALogP 2.44, HBA 5, HBD 2, PSA 80.32, QED 0.54
Compound (SMILES): CN(C)CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DQNLSEXXNWXPRH-AYRXBEOTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.41, ALogP 2.74, HBA 5, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: BODXESHAEGUASH-DLTLXFJOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.35, ALogP 1.5, HBA 4, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: QKGAZUZXYRKCTC-NPDDRXJXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.49, ALogP 3.5, HBA 4, HBD 2, PSA 74.33, QED 0.4
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: LDPRYKYELYQHBY-YALNPMBYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 447.33, ALogP 1.28, HBA 4, HBD 3, PSA 114.18, QED 0.55
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OFZHZXINSBAHGR-DLTLXFJOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.88, ALogP 1.17, HBA 4, HBD 3, PSA 114.18, QED 0.47
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YJEMWPRLYQSXOQ-LTCOOKNTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.34, ALogP 2.02, HBA 3, HBD 3, PSA 101.29, QED 0.54