lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1CN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)CCO1
InChIKey: GLJMYWZKGKECJS-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 Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486, ALogP 3.07, HBA 8, HBD 1, PSA 93.81, QED 0.61
Compound (SMILES): OC1CC2CCC(C1)N2c1nc(N2C3CCC2COC3)c2c(-c3ccccc3Cl)csc2n1
InChIKey: NYKMRAQXFNTNMY-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 Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 483.04, ALogP 4.87, HBA 7, HBD 1, PSA 61.72, QED 0.57
Compound (SMILES): NC(=O)C1CCN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)C1
InChIKey: ODLBULRMDYQBJE-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 Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470, ALogP 3.69, HBA 7, HBD 1, PSA 84.58, QED 0.63
Compound (SMILES): Clc1ccccc1-c1csc2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)c12
InChIKey: ORRYSGKRWYJZKF-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 Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.01, ALogP 4.75, HBA 7, HBD 0, PSA 50.72, QED 0.55
Compound (SMILES): O=C1CN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)CCN1
InChIKey: HPLSAMTUEKEVGV-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 Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.97, ALogP 3.32, HBA 7, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): Clc1ccccc1-c1csc2nc(N3CCOCC3)nc(N3C4CCC3COC4)c12
InChIKey: LUGQPMFVQUQGLG-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 Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.97, ALogP 4.22, HBA 7, HBD 0, PSA 50.72, QED 0.61
Compound (SMILES): OC1CCN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)C1
InChIKey: FONBDYDZHOQSCV-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 Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.97, ALogP 3.95, HBA 7, HBD 1, PSA 61.72, QED 0.66
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(Cc2nc(Cl)cs2)CC1
InChIKey: DZYBCPZGQPEFAU-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 549.1, ALogP 4.42, HBA 8, HBD 2, PSA 112.49, QED 0.37
Compound (SMILES): CCS(=O)(=O)CC1(O)CCN(C(=O)c2ccc(NSc3cccc4nccnc34)cc2)CC1
InChIKey: KHBDFGZCBBUVMA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 486.62, ALogP 3.15, HBA 8, HBD 2, PSA 112.49, QED 0.49
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2C#N)CC1
InChIKey: JSHWDSRKPFBENG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 567.62, ALogP 4.09, HBA 8, HBD 3, PSA 149.41, QED 0.39
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2C#N)CC1
InChIKey: LCLXYXZPIPLERX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 529.57, ALogP 3.7, HBA 7, HBD 2, PSA 136.28, QED 0.48
Compound (SMILES): Nc1cnc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(c5cccc(F)c5F)CC4)cc3)cccc2n1
InChIKey: MWYLQVUPFZEBMD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 539.56, ALogP 3.41, HBA 7, HBD 3, PSA 138.51, QED 0.35
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2nc(Cl)cs2)CC1
InChIKey: SAKHHYHGEBDELG-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 544.06, ALogP 3.75, HBA 8, HBD 2, PSA 125.38, QED 0.38
Compound (SMILES): O=C1NCCC1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MUPGUCUJXJTSBS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 514.63, ALogP 2.59, HBA 7, HBD 3, PSA 128.7, QED 0.46
Compound (SMILES): O=C1NCCC1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: WAVZWKNXGHWYCX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 509.59, ALogP 1.92, HBA 7, HBD 3, PSA 141.59, QED 0.46
Compound (SMILES): Cc1nscc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: YFUJOFUBZDHFMV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523.64, ALogP 3.41, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(Cc2cn[nH]c2)CC1
InChIKey: ZIJMEMUVDZKEPM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 497.6, ALogP 3.03, HBA 7, HBD 3, PSA 128.28, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2cn[nH]c2)CC1
InChIKey: AJDSMFXJEMJVHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 492.56, ALogP 2.36, HBA 7, HBD 3, PSA 141.17, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2cc[nH]n2)CC1
InChIKey: VRUNPDZEQLOQMJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 492.56, ALogP 2.36, HBA 7, HBD 3, PSA 141.17, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1
InChIKey: WSECNRLJYDLVDA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 515.66, ALogP 3.62, HBA 7, HBD 3, PSA 119.83, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1
InChIKey: HQPSZLVMTBFBPN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 510.62, ALogP 2.95, HBA 7, HBD 3, PSA 132.72, QED 0.48
Compound (SMILES): CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)cn1
InChIKey: SRUBOFBAXCHWNM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 520.62, ALogP 2.86, HBA 8, HBD 2, PSA 130.31, QED 0.38
Compound (SMILES): CC1(O)CCC(C2(O)CCN(C(=O)c3ccc(NSc4cccc5scnc45)cc3)CC2)CC1
InChIKey: UFDAIHPYCDXIBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 497.69, ALogP 5.32, HBA 7, HBD 3, PSA 85.69, QED 0.41
Compound (SMILES): CC1(O)CCC(C2(O)CCN(C(=O)c3ccc(NSc4cccc5nccnc45)cc3)CC2)CC1
InChIKey: NVBOFTYDHZLDKZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 492.65, ALogP 4.66, HBA 7, HBD 3, PSA 98.58, QED 0.45
Compound (SMILES): CCn1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)cn1
InChIKey: OHYUUDFCFNTNSM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 525.66, ALogP 3.52, HBA 8, HBD 2, PSA 117.42, QED 0.38
Compound (SMILES): Cn1ccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)n1
InChIKey: DICQJJITMIENSS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 506.59, ALogP 2.37, HBA 8, HBD 2, PSA 130.31, QED 0.41
Compound (SMILES): Cn1nccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: PIXFETGGUABVSB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.59, ALogP 2.37, HBA 8, HBD 2, PSA 130.31, QED 0.41
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ncc(Cl)s2)CC1
InChIKey: RTJMLNBTZWEWLP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 535.07, ALogP 4.33, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ncc(Cl)s2)CC1
InChIKey: ZEXUUFJQBBRRKG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 530.03, ALogP 3.66, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): Cc1cc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1
InChIKey: PSWSMTVXRQCWNL-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 523.64, ALogP 3.41, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: VEUIINWORDJVSC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 520.62, ALogP 2.98, HBA 7, HBD 3, PSA 141.17, QED 0.35
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cncc4cccnc34)cc2)CC1
InChIKey: RXZDSKOJWARNDI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 468.58, ALogP 3.44, HBA 6, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: KMTKZMAZTXMVIY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 525.66, ALogP 3.65, HBA 7, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccns2)CC1
InChIKey: XUXIVODQRJIQOC-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 500.63, ALogP 3.68, HBA 8, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2sncc2Cl)CC1
InChIKey: ARAZKYGIUAVBJX-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 530.03, ALogP 3.66, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ccns2)CC1
InChIKey: AHBFGJSJIYFELR-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 495.59, ALogP 3.01, HBA 8, HBD 2, PSA 125.38, QED 0.44
Compound (SMILES): Cc1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1
InChIKey: UXFYQHJUZCDACT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 509.61, ALogP 3.32, HBA 8, HBD 2, PSA 125.38, QED 0.42
Compound (SMILES): Cc1nscc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MDHPUGZUQNEHOI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528.68, ALogP 4.07, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: HPAAXGIGNJQROP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 526.64, ALogP 3.91, HBA 8, HBD 2, PSA 125.63, QED 0.39
Compound (SMILES): Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: GOYSELJXMOQEDS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 521.6, ALogP 3.25, HBA 8, HBD 2, PSA 138.52, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2sncc2Cl)CC1
InChIKey: PZVJPHFFPHBHSS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 535.07, ALogP 4.33, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2c(O)n[nH]c2C(F)(F)F)CC1
InChIKey: FGDINNPVQYHHAK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 576.56, ALogP 3.09, HBA 8, HBD 4, PSA 161.4, QED 0.27
Compound (SMILES): CC(C)CC1(OP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: WYIIALPXVNNODE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 553.6, ALogP 4.23, HBA 7, HBD 3, PSA 146.13, QED 0.35
Compound (SMILES): CC(C)CC1(OP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: YWMTTWCBVBYQGG-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 548.56, ALogP 3.56, HBA 7, HBD 3, PSA 159.02, QED 0.36
Compound (SMILES): CC(C)CC1(OC(=O)OCOP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: MLYWZHABCJTHCA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 627.63, ALogP 4.34, HBA 10, HBD 3, PSA 181.66, QED 0.17
Compound (SMILES): CC(C)CC1(OC(=O)OCOP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: JNKYKNKEQDOSJV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) by cell based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 622.59, ALogP 3.67, HBA 10, HBD 3, PSA 194.55, QED 0.17
Compound (SMILES): CC(C)CC1(N)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: QYAYSQJTUHIKOT-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 472.64, ALogP 4.08, HBA 6, HBD 2, PSA 105.39, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)NC1CCNCC1
InChIKey: JLNLQCDFHINQIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.82, HBA 5, HBD 5, PSA 113.93, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1ccccc1
InChIKey: IKLNJRXCVOZSOK-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 438.48, ALogP 5.2, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VQMYILQKKLKQLF-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 376.41, ALogP 3.9, HBA 4, HBD 3, PSA 89.87, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: MCVLNBFHTGVRFR-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 452.51, ALogP 5.13, HBA 4, HBD 3, PSA 89.87, QED 0.36
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2s1
InChIKey: SFDRRGSZWQMGIU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 6.41, HBA 5, HBD 3, PSA 89.87, QED 0.25
Compound (SMILES): O=C(Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)c1cc2ccccc2[nH]1
InChIKey: QUJATYWVTVFYGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.52, ALogP 5.68, HBA 4, HBD 4, PSA 105.66, QED 0.25
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)no1
InChIKey: QQTADJLFBFQMHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.46, ALogP 4.49, HBA 6, HBD 3, PSA 115.9, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: DNNIUVRKAMTDBG-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 412.47, ALogP 3.32, HBA 5, HBD 3, PSA 106.94, QED 0.58
Compound (SMILES): CN(C)C(=O)c1ccc(N(CC2CCNCC2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: HWDYYRDZJRYCFO-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 431.92, ALogP 3.1, HBA 5, HBD 3, PSA 93.11, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc(N(CCN2CCCCC2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: FXMQGOPSLUBKIT-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 445.95, ALogP 3.59, HBA 5, HBD 2, PSA 84.32, QED 0.71
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccn(C)n2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: KSNYHWRYTRLJPI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.88, ALogP 3.03, HBA 6, HBD 2, PSA 98.9, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: GPXJBEQEZQKCMT-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 425.87, ALogP 3.7, HBA 5, HBD 2, PSA 93.97, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(N(CC2CCCC2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: PEBSAFYPABRJIH-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 416.91, ALogP 4.29, HBA 4, HBD 2, PSA 81.08, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccccn2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: XALPFBPNGJRRPA-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 425.87, ALogP 3.7, HBA 5, HBD 2, PSA 93.97, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2c[nH]cn2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: RGBARTAXHIZUBY-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 414.85, ALogP 3.02, HBA 5, HBD 3, PSA 109.76, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2nc3ccccc3[nH]2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: NVMRMTUKPWDCRL-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 464.91, ALogP 4.18, HBA 5, HBD 3, PSA 109.76, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2csc3ccc(Cl)cc23)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: QDRYXLCNBCTYLM-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 515.42, ALogP 6.17, HBA 5, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cc(C)no3)C(=O)c3cc(Cl)c(O)cc3O)cc2)cc1
InChIKey: VKRJGZNMDIROFE-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 535.98, ALogP 5.18, HBA 7, HBD 2, PSA 116.34, QED 0.32
Compound (SMILES): CN(C)C(=O)c1ccc(N(CC2CCCC2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: JLGFFXOKMARICS-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 382.46, ALogP 3.64, HBA 4, HBD 2, PSA 81.08, QED 0.83
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccn(C)n2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XWRKXLAABPAXIJ-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 394.43, ALogP 2.38, HBA 6, HBD 2, PSA 98.9, QED 0.69
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cccc3c2cnn3C)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QFRTXITVKHJYLC-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 444.49, ALogP 3.53, HBA 6, HBD 2, PSA 98.9, QED 0.49
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(F)c2)n1
InChIKey: REBMAXKVJHZZRY-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 405.45, ALogP 5.3, HBA 5, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cc(F)c(F)c(F)c2)n1
InChIKey: VDXPKGOCQTTYDS-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 423.44, ALogP 5.44, HBA 5, HBD 1, PSA 55.63, QED 0.43
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cccnc3F)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: BGUYKJNSZBFDKI-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 6.44, HBA 6, HBD 1, PSA 63.59, QED 0.32
Compound (SMILES): Cc1cc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)ccn1
InChIKey: IAMYAPOSZHLYDV-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.57, ALogP 6.61, HBA 6, HBD 1, PSA 63.59, QED 0.34
Compound (SMILES): Cc1nc(N[C@H](C)c2ccnc(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: UTDJVXWRQWUOAL-MRXNPFEDSA-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 424.51, ALogP 5.48, HBA 7, HBD 1, PSA 81.66, QED 0.4
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cccc(F)c2)n1
InChIKey: WXCXMCOVWHNLMD-OAHLLOKOSA-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 387.46, ALogP 5.16, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cccc(O)c2)n1
InChIKey: RNADMZJUPPSEGX-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.47, ALogP 4.73, HBA 6, HBD 2, PSA 75.86, QED 0.52
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)CCO3)n1
InChIKey: ZZWCDXPWHHUVLK-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.51, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C)n2)c1F
InChIKey: XOWRITXNQVIJBR-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.49, ALogP 5.17, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3ccc(F)nc3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: VFPTUAMMZPHPRC-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 ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.56, ALogP 6.74, HBA 6, HBD 1, PSA 63.59, QED 0.3
Compound (SMILES): Cc1cc(C(=O)N2CC(Nc3ccccn3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: VJHALBVJIAUTGQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.56, ALogP 3.68, HBA 6, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): COc1ccccc1OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIKey: HYFPZHQJVQTXJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 503.58, ALogP 4.26, HBA 6, HBD 1, PSA 97.83, QED 0.4
Compound (SMILES): O=C(Nc1ccccn1)OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1
InChIKey: APRKIZIHSRUEST-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R510Q mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 503.54, ALogP 3.5, HBA 7, HBD 2, PSA 130.59, QED 0.41
Compound (SMILES): COc1ncccc1-c1csc2ncnc(N3C4CCC3CC(CNC3CCC3)C4)c12
InChIKey: VIXJMKGIAXTRNN-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 Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.6, ALogP 4.65, HBA 7, HBD 1, PSA 63.17, QED 0.61
Compound (SMILES): CN(C)CCNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: MVSBWAICGKGKKU-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.5, ALogP 3.61, HBA 6, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): C[C@@H](N)CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: JFNGIJKHALIJKN-LLVKDONJSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.47, ALogP 3.39, HBA 6, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): c1cc(-c2nc(N3CCNCC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: VVENTSJOKWJQFG-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.48, ALogP 3.04, HBA 6, HBD 1, PSA 53.94, QED 0.77
Compound (SMILES): CN1CCCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: NLSTVTLSKXZJHU-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.53, ALogP 3.77, HBA 6, HBD 0, PSA 45.15, QED 0.68
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: JFNGIJKHALIJKN-NSHDSACASA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 339.47, ALogP 3.39, HBA 6, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CSCC[C@@H](N)CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: DHLLLERDNHJWSN-CQSZACIVSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.59, ALogP 4.12, HBA 7, HBD 2, PSA 76.72, QED 0.62
Compound (SMILES): N[C@@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1c[nH]c2ccccc12
InChIKey: MLOIWKKMICTUGS-GOSISDBHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.6, ALogP 5.1, HBA 6, HBD 3, PSA 92.51, QED 0.33
Compound (SMILES): C[C@H]1CN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CCN1
InChIKey: PRQNIUDXTRVWKB-ZDUSSCGKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.51, ALogP 3.43, HBA 6, HBD 1, PSA 53.94, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)C[C@H](C)N1
InChIKey: FRWMPZPMQZCDGG-OKILXGFUSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.53, ALogP 3.82, HBA 6, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1c1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: IMUVZRFXMLOUMZ-UONOGXRCSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.53, ALogP 3.82, HBA 6, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H]1Nc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: GDGBYMOMCANPGZ-STQMWFEESA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.45, ALogP 3.14, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): NCCNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: QNNYFUXRJROMAY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.44, ALogP 3, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CNCCNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: UWTBASPVJFNNNX-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.47, ALogP 3.26, HBA 6, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): c1cc(-c2nc(N3CCCNCC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: IUKJWIUXNAKOMO-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.51, ALogP 3.43, HBA 6, HBD 1, PSA 53.94, QED 0.75
Compound (SMILES): CN(CCN)c1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: FFHLXHTYZSASPK-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.47, ALogP 3.03, HBA 6, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): CC(C)C[C@@H](N)CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: GAWOTTYOWRROJP-OAHLLOKOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.55, ALogP 4.42, HBA 6, HBD 2, PSA 76.72, QED 0.66
Compound (SMILES): CC[C@@H](N)CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3
InChIKey: VIDBYKDOYINNBI-CYBMUJFWSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.5, ALogP 3.78, HBA 6, HBD 2, PSA 76.72, QED 0.73
Compound (SMILES): c1cc(-c2nc(N3C[C@@H]4C[C@H]3CN4)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: DVVLDQCXKWTHGM-KBPBESRZSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.49, ALogP 3.18, HBA 6, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): c1cc(-c2nc(N[C@@H]3CCNC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: XPPBRBBOBIZKRK-CYBMUJFWSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.48, ALogP 3.41, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): c1cc(-c2nc(N[C@H]3CCNC3)c3c4c(sc3n2)CCCC4)ccn1
InChIKey: XPPBRBBOBIZKRK-ZDUSSCGKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.48, ALogP 3.41, HBA 6, HBD 2, PSA 62.73, QED 0.76