lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(N(C)CC2CCN(c3nc(CN4CCCC4=O)nc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: CRRISFAOSAJAFU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 518.73, ALogP 4.33, HBA 7, HBD 0, PSA 55.81, QED 0.46
Compound (SMILES): CC(C)c1csc2nc(N3CCC(C(N)=O)C3)nc(N3CCC(CN(C)C4CCN(C)C4)CC3)c12
InChIKey: LYWQCCUQKFPMDO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 499.73, ALogP 2.98, HBA 8, HBD 1, PSA 81.83, QED 0.63
Compound (SMILES): CCN(CC)C(=O)C1CCCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: DSKYGNKGUDQUOV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 491.71, ALogP 5.16, HBA 6, HBD 0, PSA 52.57, QED 0.46
Compound (SMILES): NC(=O)C1CCCN1CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: UNTVEFISGPAOOS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 421.57, ALogP 3.52, HBA 6, HBD 1, PSA 75.35, QED 0.68
Compound (SMILES): CC(=O)N(C)C1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: AMYAQFVZBXKFMD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 449.62, ALogP 4.13, HBA 6, HBD 0, PSA 52.57, QED 0.59
Compound (SMILES): CN1CCC(N(C)C(=O)C2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: RZMGICVEQINHBS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.6, ALogP 3.74, HBA 6, HBD 0, PSA 52.57, QED 0.62
Compound (SMILES): CN1CC(N(C)CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CC1=O
InChIKey: NBORYJQNLQJLNX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.6, ALogP 3.74, HBA 6, HBD 0, PSA 52.57, QED 0.61
Compound (SMILES): CN(CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)C1CCC1
InChIKey: SLEWDHCDHYNTFB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 392.57, ALogP 5.06, HBA 5, HBD 0, PSA 32.26, QED 0.61
Compound (SMILES): CNC(=O)CN(CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)C1CCC1
InChIKey: LAJQCZRDXAEJSO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P48548
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.62, ALogP 4.18, HBA 6, HBD 1, PSA 61.36, QED 0.59
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)F)CC1
InChIKey: BTIKONGEDVWSJP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 495.57, ALogP 4.11, HBA 6, HBD 2, PSA 99.6, QED 0.51
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KQGWVBVSXWROQI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 519.45, ALogP 5, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(CO)(c2ccccc2)CC1
InChIKey: WRLNVILCTUQPAD-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 501.61, ALogP 4.2, HBA 5, HBD 2, PSA 99.6, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KHGYRFYHEGHLLB-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 485.01, ALogP 4.35, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4scnc34)cc2)CC1
InChIKey: ZTLWIVBCWOQYNV-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 491.61, ALogP 4.25, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): CC(C)(O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: MADNOYVTASEBLR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 483.59, ALogP 3.16, HBA 6, HBD 3, PSA 119.83, QED 0.5
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c4nccnc34)cc2)CC1
InChIKey: OSAMBGAEJMPTGH-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 486.57, ALogP 3.58, HBA 6, HBD 2, PSA 112.49, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: OVAUFUNGFOPVGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3csnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: DPSBPGRGUJXVQZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 528.06, ALogP 4.87, HBA 6, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1
InChIKey: DYBXHCXWSVVWRY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 571.58, ALogP 5.06, HBA 6, HBD 2, PSA 108.83, QED 0.34
Compound (SMILES): CCOCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: RIUPVJDZMJNRNF-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 469.56, ALogP 3.04, HBA 6, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccnc(F)c2)CC1
InChIKey: KTDSCTKCGDPKED-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 506.56, ALogP 3.69, HBA 6, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): CCOC(=O)C1(CC(C)C)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: CZMGWNNTAKLVJV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 523.66, ALogP 4.87, HBA 6, HBD 1, PSA 105.67, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)c(F)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: LXGCANGCEVDECH-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 541, ALogP 4.35, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CCCO)CC1
InChIKey: UVZQPEZTHRSBLO-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 469.56, ALogP 2.78, HBA 6, HBD 3, PSA 119.83, QED 0.49
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(N)c3N)cc2)CC1
InChIKey: QASBSRPNHPQONJ-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 464.56, ALogP 2.8, HBA 6, HBD 4, PSA 138.75, QED 0.49
Compound (SMILES): N#Cc1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1
InChIKey: VVSGIMFDVCXTOV-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 512.59, ALogP 4.03, HBA 6, HBD 2, PSA 123.39, QED 0.42
Compound (SMILES): Nc1c(F)ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(c4ccccc4Cl)CC3)cc2)c1N
InChIKey: YYASOBLCXADDAM-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 519, ALogP 3.57, HBA 6, HBD 4, PSA 138.75, QED 0.38
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4csnc34)cc2)CC1
InChIKey: SFOCUQRNTNHDQX-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 473.62, ALogP 4.11, HBA 6, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C(F)F)c2)CC1
InChIKey: HJKLBQVFOVIKSW-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 517.6, ALogP 4.99, HBA 5, HBD 2, PSA 99.6, QED 0.46
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nc(F)ccc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: CDLUCRZTMMYMCT-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): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(C2CC2)CC1
InChIKey: MTCMGYIZFCQPEB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 451.55, ALogP 3.41, HBA 5, HBD 2, PSA 99.6, QED 0.62
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2)CC1
InChIKey: OIXMMXCIWVOQJU-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 512.59, ALogP 4.03, HBA 6, HBD 2, PSA 123.39, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)c(F)c1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: WZYUSRHLSRFYTF-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)c2cccc3cccnc23)c(OC(F)F)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: AFHUCXFHWDETHB-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 588.03, ALogP 5.41, HBA 6, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)n1
InChIKey: PFTSDDLLTIJJRG-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 502.6, ALogP 3.86, HBA 6, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): N#Cc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: JOYHKSIKDBACAU-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 512.59, ALogP 4.03, HBA 6, HBD 2, PSA 123.39, QED 0.42
Compound (SMILES): CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: KJHMWFZSWCDTQF-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 439.54, ALogP 3.41, HBA 5, HBD 2, PSA 99.6, QED 0.63
Compound (SMILES): CN1C(=O)C=C2C=C(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(Cc5ccccc5)CC4)cc3)C=CC21
InChIKey: QRONDCOADASIII-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 519.62, ALogP 2.86, HBA 5, HBD 2, PSA 107.02, QED 0.61
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3csc4cccnc34)cc2)CC1
InChIKey: GJIHPQVHROZYJL-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 473.62, ALogP 4.11, HBA 6, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: OHUNVYSLTQTYAL-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 606.02, ALogP 5.71, HBA 6, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccccc2-c2ccccc2Cl)CC1
InChIKey: KFOYPEOFKZLIJY-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 604.15, ALogP 6.54, HBA 6, HBD 2, PSA 99.6, QED 0.23
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnn2)CC1
InChIKey: PVIOAENIYOJBIA-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 3.04, HBA 7, HBD 2, PSA 125.38, QED 0.41
Compound (SMILES): N#Cc1cc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: GUMMOCJWNYQZQB-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 547.04, ALogP 4.68, HBA 6, HBD 2, PSA 123.39, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CCO)CC1
InChIKey: GSIKJWCLXVSNDO-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 455.54, ALogP 2.39, HBA 6, HBD 3, PSA 119.83, QED 0.53
Compound (SMILES): CC(O)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: OQKIZWIZKXSSIU-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 469.56, ALogP 2.77, HBA 6, HBD 3, PSA 119.83, QED 0.51
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIKey: PCSLLKFODGRCBO-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 517.61, ALogP 4.17, HBA 6, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3cccnc23)c(F)c1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: RWULNDOPTPQVAI-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 559.54, ALogP 4.72, HBA 5, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): N#Cc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIKey: UIIFXIATONWFRM-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 512.59, ALogP 4.03, HBA 6, HBD 2, PSA 123.39, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2csc3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: CUGQUTGLKHYABG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 528.06, ALogP 4.87, HBA 6, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: QRNMHAOSOLATHP-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 485.01, ALogP 4.35, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: BBJZMGRSVJAROX-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 501.61, ALogP 4.25, HBA 5, HBD 2, PSA 99.6, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc3c2OCCO3)CC1
InChIKey: JSTHIGRGPBYUKP-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 545.62, ALogP 3.93, HBA 7, HBD 2, PSA 118.06, QED 0.39
Compound (SMILES): COc1cccnc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: OYOHVJCQWUQPQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 518.6, ALogP 3.56, HBA 7, HBD 2, PSA 121.72, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)n2)CC1
InChIKey: GWLXPOVPQRQWNF-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 506.56, ALogP 3.69, HBA 6, HBD 2, PSA 112.49, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KYDGYOHVRJQKRH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 518.56, ALogP 4.72, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: NXLHORZEVDRLDZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 494.57, ALogP 3.43, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(O)c4nccnc34)cc2)CC1
InChIKey: VGAROGVBHXILLP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 484.58, ALogP 3.15, HBA 7, HBD 3, PSA 132.72, QED 0.49
Compound (SMILES): O=C(c1cc(F)c(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2)CC1
InChIKey: OWNFUYCCGKAEKZ-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 523.56, ALogP 4.44, HBA 5, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): CC(C)(O)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: YAAJKSKJXSASGN-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 497.62, ALogP 3.55, HBA 6, HBD 3, PSA 119.83, QED 0.46
Compound (SMILES): Cc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cccc2s1
InChIKey: DSUDQGSAIOEKLL-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 542.08, ALogP 5.18, HBA 6, HBD 2, PSA 99.6, QED 0.36
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: IHIBDJVQVUKYMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 3.62, HBA 7, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: WMFAWWROFRIALP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 3.02, HBA 5, HBD 2, PSA 99.6, QED 0.67
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: SCQKVCNEHLOHTG-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 518.56, ALogP 4.72, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cn1)N1CCC(O)(c2ccccc2)CC1
InChIKey: SKICLGCUKPANFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: GSVULEKACHMSSZ-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 485.01, ALogP 4.35, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ncccc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: GFLZOCMYSADFCG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 4.16, HBA 5, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): CN(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: DRAPFHVYABZTQW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 468.58, ALogP 2.56, HBA 6, HBD 2, PSA 102.84, QED 0.58
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1F)N1CCC(O)(c2ccccc2)CC1
InChIKey: OCYXKCOBVARRNX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 523.56, ALogP 4.44, HBA 5, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2c(F)ccc3ncsc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: IAZJIXZRQUMKGQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 546.05, ALogP 5.01, HBA 6, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): COc1nc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: YXQPPECNDBSXHM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 518.6, ALogP 3.56, HBA 7, HBD 2, PSA 121.72, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)nc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: WOPGXQLOCUKYTK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: VDXNIIUZTMGTCH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 534.56, ALogP 4.6, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c2OC(F)(F)O3)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: DICHPHUCVQKMQK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 550.97, ALogP 4.59, HBA 6, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3c(F)ccc4ncsc34)cc2)CC1
InChIKey: RDLDASDKZOJHAH-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 4.25, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nonc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KAUZFKWBNKSSHT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 492.56, ALogP 3.23, HBA 7, HBD 2, PSA 125.63, QED 0.42
Compound (SMILES): O=C(c1ccc(N[S+]([O-])c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: GJASIGIJGVHBMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 506.03, ALogP 5.15, HBA 5, HBD 2, PSA 88.52, QED 0.37
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccn4ccnc34)cc2)CC1
InChIKey: ZWQFRMUPKJXNOW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 3.15, HBA 6, HBD 2, PSA 104.01, QED 0.59
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ccnnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: XMRBKZMWLGYTSE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 523.01, ALogP 4.21, HBA 6, HBD 2, PSA 112.49, QED 0.41
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccnc4scnc34)cc2)CC1
InChIKey: ILRWXNOEXZLSNU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 3.51, HBA 7, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccnc2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: RFSUEKUHFVSVIA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.09, HBA 5, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2c[nH]c3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: JCRLWQNVPZYYSR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 511, ALogP 4.14, HBA 5, HBD 3, PSA 115.39, QED 0.37
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(Cc4ccccc4)CC3)cc2)c1
InChIKey: JZKLSVYAKUUWNK-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 475.57, ALogP 3.57, HBA 5, HBD 2, PSA 110.5, QED 0.57
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)n2ccc3cccnc32)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: BXVACVWDJORPGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 511, ALogP 4.02, HBA 6, HBD 2, PSA 104.53, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QEVBRPKJZLPNEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 4.16, HBA 5, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: JCYOTOUMHYPTBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 515.59, ALogP 4.29, HBA 5, HBD 2, PSA 116.67, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KHENRZDQRXWQPP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 518.56, ALogP 4.72, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)Cc2ccccn2)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: NKJJLLVNWUUZOF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 485.99, ALogP 3.8, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): O=C(c1ncc(NS(=O)(=O)c2cccc3cccnc23)cn1)N1CCC(O)(c2ccccc2)CC1
InChIKey: IENYSSVKQKZYCA-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 489.56, ALogP 2.95, HBA 7, HBD 2, PSA 125.38, QED 0.44
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)Cc3ccccn3)cc2)CC1
InChIKey: KVQMMDDYZFMXDW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 3.04, HBA 5, HBD 2, PSA 99.6, QED 0.7
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CN2CCCC2)CC1
InChIKey: JOQWFMPUAUCYPW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 494.62, ALogP 3.1, HBA 6, HBD 2, PSA 102.84, QED 0.55
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: OJQRGSXHJZBODT-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 557.67, ALogP 5.06, HBA 6, HBD 1, PSA 105.67, QED 0.3
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ocnc34)cc2)CC1
InChIKey: DIHYPVJFYDNSMU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 457.55, ALogP 3.64, HBA 6, HBD 2, PSA 112.74, QED 0.58
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc(O)c3N)cc2)CC1
InChIKey: FBDYCGOUXGKTTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 447.56, ALogP 2.79, HBA 6, HBD 4, PSA 132.96, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ocnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: FHANHKBKPMWCGF-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 511.99, ALogP 4.41, HBA 6, HBD 2, PSA 112.74, QED 0.41
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XFKGXBZSDIBBEB-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 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccccc1
InChIKey: XKBPCIOZRYDFSC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.94, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cc1cccnc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: PBPMRSJDYUYVNT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.92, ALogP 5.97, HBA 4, HBD 2, PSA 73.66, QED 0.4
Compound (SMILES): Cc1cccnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FHCNCUFMLLANRF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.47, ALogP 5.32, HBA 4, HBD 2, PSA 73.66, QED 0.47
Compound (SMILES): Cc1ccnnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: GNHDWHCUPZGNMH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.46, ALogP 4.71, HBA 5, HBD 2, PSA 86.55, QED 0.5
Compound (SMILES): Cn1ccnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QOPNKBICHLDAEI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 4.35, HBA 5, HBD 2, PSA 78.59, QED 0.52
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)nc3c2COCC3)cc1
InChIKey: OGZSRZXRXWZHID-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.94, ALogP 5.13, HBA 6, HBD 2, PSA 95.78, QED 0.38
Compound (SMILES): CCc1cnc(C)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: PGNVLQDLQJUZGW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.52, ALogP 5.27, HBA 5, HBD 2, PSA 86.55, QED 0.43
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2nc(Cl)nc3[nH]ccc23)cc1
InChIKey: XEXTYOSVCFXSEA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.92, ALogP 5.54, HBA 5, HBD 3, PSA 102.34, QED 0.29
Compound (SMILES): Cc1csc2ncnc(-c3ccc(N(Cc4ccccc4)C(=O)c4ccc(O)cc4O)cc3)c12
InChIKey: LKZWLZKSRJYNMT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.55, ALogP 5.92, HBA 6, HBD 2, PSA 86.55, QED 0.33
Compound (SMILES): Cc1nc(C(F)(F)F)nc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)c1C
InChIKey: HGVIXMNPCYIFJE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.49, ALogP 6.04, HBA 5, HBD 2, PSA 86.55, QED 0.35