lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2F)CC1
InChIKey: CBLLGXQUKJBTGE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 560.6, ALogP 4.36, HBA 7, HBD 3, PSA 125.62, QED 0.37
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nc(N)cnc34)cc2)CC1
InChIKey: OQNHGHCYBIVERW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.57, ALogP 3.42, HBA 7, HBD 3, PSA 138.51, QED 0.43
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WJKWCGYIPOTSBR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 529.04, ALogP 5.96, HBA 6, HBD 2, PSA 89.79, QED 0.29
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(Oc2ccccc2)C1
InChIKey: USLSUKRZLZOLHO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR T384W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 459.53, ALogP 3.94, HBA 5, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1
InChIKey: LBPCXFWYJJZAOO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 3.47, HBA 5, HBD 2, PSA 99.6, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N2CC(NC(=O)c3ccccn3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: XVXKYFXKWDRQFP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR T384W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 501.57, ALogP 2.99, HBA 6, HBD 2, PSA 121.36, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N2CC(Oc3ccccc3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: JEJVORFOOWSASF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR T384W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 4.25, HBA 5, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CC(Nc2ccccc2)C1
InChIKey: DZKHFVUOCMZLEU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR T384W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.53, ALogP 4.11, HBA 5, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(c2ccccc2)C1
InChIKey: DJGJQGXVWAMSCJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR T384W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 459.53, ALogP 3.38, HBA 5, HBD 2, PSA 99.6, QED 0.48
Compound (SMILES): 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 567.62, ALogP 4.09, HBA 8, HBD 3, PSA 149.41, QED 0.39
Compound (SMILES): CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2C#N)CC1
InChIKey: LCLXYXZPIPLERX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 529.57, 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 539.56, ALogP 3.41, HBA 7, HBD 3, PSA 138.51, QED 0.35
Compound (SMILES): 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523.64, ALogP 3.41, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(Cc2cn[nH]c2)CC1
InChIKey: ZIJMEMUVDZKEPM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.56, ALogP 2.36, HBA 7, HBD 3, PSA 141.17, QED 0.38
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2cc[nH]n2)CC1
InChIKey: VRUNPDZEQLOQMJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 492.56, 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 515.66, ALogP 3.62, HBA 7, HBD 3, PSA 119.83, QED 0.48
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1
InChIKey: HQPSZLVMTBFBPN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 510.62, ALogP 2.95, HBA 7, HBD 3, PSA 132.72, QED 0.48
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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.59, ALogP 2.37, HBA 8, HBD 2, PSA 130.31, QED 0.41
Compound (SMILES): 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523.64, ALogP 3.41, HBA 8, HBD 2, PSA 125.38, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: VEUIINWORDJVSC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.62, 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 468.58, ALogP 3.44, HBA 6, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: KMTKZMAZTXMVIY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 525.66, ALogP 3.65, HBA 7, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): Cc1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)CC2)sn1
InChIKey: UXFYQHJUZCDACT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 509.61, 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528.68, ALogP 4.07, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): Cc1noc(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: HPAAXGIGNJQROP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.64, 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 521.6, ALogP 3.25, HBA 8, HBD 2, PSA 138.52, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2sncc2Cl)CC1
InChIKey: PZVJPHFFPHBHSS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 535.07, ALogP 4.33, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): 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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 576.56, ALogP 3.09, HBA 8, HBD 4, PSA 161.4, QED 0.27
Compound (SMILES): CC(C)CC1(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) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 627.63, ALogP 4.34, HBA 10, HBD 3, PSA 181.66, QED 0.17
Compound (SMILES): CC(C)CC1(OC(=O)OCOP(=O)(O)O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: JNKYKNKEQDOSJV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 622.59, ALogP 3.67, HBA 10, HBD 3, PSA 194.55, QED 0.17
Compound (SMILES): COc1ccccc1OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIKey: HYFPZHQJVQTXJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR T384W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 503.58, ALogP 4.26, HBA 6, HBD 1, PSA 97.83, QED 0.4
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: SKMKJBYBPYBDMN-RYUDHWBXSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.4, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cncnc34)cc2)CC1
InChIKey: UFILNXQCENQJFI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 468.58, ALogP 3.44, HBA 6, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WJKWCGYIPOTSBR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 529.04, ALogP 5.96, HBA 6, HBD 2, PSA 89.79, QED 0.29
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1
InChIKey: LBPCXFWYJJZAOO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR T384W mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 3.47, HBA 5, HBD 2, PSA 99.6, QED 0.45
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(c2ccccc2)C1
InChIKey: DJGJQGXVWAMSCJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR G364D 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 459.53, ALogP 3.38, HBA 5, HBD 2, PSA 99.6, QED 0.48
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by ELISA
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCCC3)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WJKWCGYIPOTSBR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by ELISA
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 529.04, ALogP 5.96, HBA 6, HBD 2, PSA 89.79, QED 0.29
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1
InChIKey: LBPCXFWYJJZAOO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR G364D mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 3.47, HBA 5, HBD 2, PSA 99.6, QED 0.45
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(c2ccccc2)C1
InChIKey: DJGJQGXVWAMSCJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R479H 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 459.53, ALogP 3.38, HBA 5, HBD 2, PSA 99.6, QED 0.48
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1
InChIKey: LBPCXFWYJJZAOO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R479H mutant (unknown origin) using PEP as substrate preincubated with substrate for 60 mins followed by ADP addition by microplate reader analysis
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.55, ALogP 3.47, HBA 5, HBD 2, PSA 99.6, QED 0.45
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDK3 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDK4 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant human His-tagged PDK1 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of recombinant human His-tagged PDK2 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of recombinant human His-tagged PDK4 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 using PDHKtide and Mn2+ as substrates pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LCGNLQSOSJFLKR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.97, ALogP 5.24, HBA 6, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): CC(=O)NC1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: RHHZYCCEMRAHJH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 3.79, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): C[C@@H](CN(C)C)OCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: TYXLKVKHKLXNNY-KRWDZBQOSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 410.59, ALogP 4.54, HBA 6, HBD 0, PSA 41.49, QED 0.57
Compound (SMILES): CN1CCCC1CCOCC1CCN(c2nc(N3CCC(C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1
InChIKey: IICKMCXHTPRSND-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 548.76, ALogP 4.39, HBA 8, HBD 1, PSA 87.82, QED 0.4
Compound (SMILES): NC(=O)C1CCN(c2nc(N3CCC(COCCN4CCCC4)CC3)c3c(-c4ccccc4)csc3n2)C1
InChIKey: YUMUAUASBBJRKX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 534.73, ALogP 4, HBA 8, HBD 1, PSA 87.82, QED 0.42
Compound (SMILES): CC(=O)NC1CCN(c2nc(N3CCC(COCCN4CCCC4)CC3)c3c(-c4ccccc4)csc3n2)C1
InChIKey: CSZIYHIDRYVKKF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 548.76, ALogP 4.4, HBA 8, HBD 1, PSA 73.83, QED 0.4
Compound (SMILES): NC(=O)C1CCN(c2nc(N3CCC(COCCN4CCOCC4)CC3)c3c(-c4ccccc4)csc3n2)C1
InChIKey: ZECHRZJUMCIISZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 550.73, ALogP 3.24, HBA 9, HBD 1, PSA 97.05, QED 0.41
Compound (SMILES): CC(=O)NC1CCN(c2nc(N3CCC(COCCN4CCOCC4)CC3)c3c(-c4ccccc4)csc3n2)C1
InChIKey: LCSMVEMJQSFXGD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 564.76, ALogP 3.64, HBA 9, HBD 1, PSA 83.06, QED 0.39
Compound (SMILES): CNC(=O)C1(N(C)C2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CCC1
InChIKey: UQQNYAVZPJSZOV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 3.93, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CC(=O)N1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CC1
InChIKey: ZAYUZBXXHDHVHI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 479.65, ALogP 3.76, HBA 7, HBD 0, PSA 61.8, QED 0.48
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CC[C@@H](COCCN5CCCC5)C4)c23)cc1
InChIKey: KEGYOVVCEIJJLT-GOSISDBHSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 408.57, ALogP 4.3, HBA 6, HBD 0, PSA 41.49, QED 0.55
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CC[C@H](COCCN5CCCC5)C4)c23)cc1
InChIKey: KEGYOVVCEIJJLT-SFHVURJKSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 408.57, ALogP 4.3, HBA 6, HBD 0, PSA 41.49, QED 0.55
Compound (SMILES): CC(C)NC(=O)c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1C(C)C
InChIKey: HLTGICNTPRVUHR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 473.69, ALogP 4.28, HBA 7, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): CC(C)c1csc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12
InChIKey: QHYZJTQAPASLTN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 388.58, ALogP 4.14, HBA 6, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): CN1CCC(N(C)CC2CCN(c3ncnc4sc(Br)c(-c5ccccc5)c34)CC2)C1
InChIKey: DMPDVWGBKSFQGK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 500.51, ALogP 4.97, HBA 6, HBD 0, PSA 35.5, QED 0.49
Compound (SMILES): O=C(NCCN1CCCC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: YCUHAHJKYZZHMV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 3.79, HBA 6, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): O=C(NCCN1CCCC1)C1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1
InChIKey: JBWCSGWKDJOXKJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 3.79, HBA 6, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(OCCN5CCCC5)C4)c23)cc1
InChIKey: VTXGDPCPKCDIDT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 394.54, ALogP 4.05, HBA 6, HBD 0, PSA 41.49, QED 0.63
Compound (SMILES): O=C(NCCN1CCCC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)C1
InChIKey: AIBJEPWBWMQQLY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 421.57, ALogP 3.4, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(OCCN5CCCC5)CC4)c23)cc1
InChIKey: SFJBTVRSHZQBQY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 408.57, ALogP 4.44, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCCC(OCCN5CCCC5)C4)c23)cc1
InChIKey: STPSLISAVQWZDS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 408.57, ALogP 4.44, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CC(COCCN5CCCC5)C4)c23)cc1
InChIKey: ZGLCZTDBVLJPNN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 394.54, ALogP 3.91, HBA 6, HBD 0, PSA 41.49, QED 0.57
Compound (SMILES): NC(=O)C1CCN(c2nc(N3CCC(COCCN4CCCC4)CC3)nc3scc(-c4ccccc4)c23)C1
InChIKey: YGGCFBLYZIEQQS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 534.73, ALogP 4, HBA 8, HBD 1, PSA 87.82, QED 0.42
Compound (SMILES): CN(C)c1nc(N2CCC(COCCN3CCCC3)CC2)nc2scc(-c3ccccc3)c12
InChIKey: LGDVQJOUZKCHLN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 465.67, ALogP 4.75, HBA 7, HBD 0, PSA 44.73, QED 0.45
Compound (SMILES): c1ccc(-c2csc3nc(N4CCC(COCCN5CCCC5)CC4)nc(N4CCOCC4)c23)cc1
InChIKey: OXYSSQZAJCAJJX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 507.7, ALogP 4.52, HBA 8, HBD 0, PSA 53.96, QED 0.42
Compound (SMILES): NC(=O)[C@@H]1CCCN1CCOCC1C2CN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC12
InChIKey: AAFIZEFWYLOSAA-GJFGYCNFSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 481.6, ALogP 3.15, HBA 7, HBD 1, PSA 84.58, QED 0.5
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CC5C(COCCN6CC[C@@H](F)C6)C5C4)c23)cc1
InChIKey: SPNRTCSZUUUYDZ-NEYBNPPJSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 456.56, ALogP 4.24, HBA 6, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): Fc1ccc(-c2csc3nc(Cl)nc(N4CCC(COCCN5CCCC5)CC4)c23)cc1
InChIKey: MRHVYIHMUGLADA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 475.03, ALogP 5.48, HBA 6, HBD 0, PSA 41.49, QED 0.33
Compound (SMILES): O=C(NCCO)c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1
InChIKey: AVTJQNJFMMVEKD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 509.68, ALogP 3.41, HBA 8, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): OCc1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1
InChIKey: MZRCAECMMJACTB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 452.62, ALogP 4.18, HBA 7, HBD 1, PSA 61.72, QED 0.52
Compound (SMILES): CN1CCC(N(C)C(=O)C2CCCN(c3ncnc4scc(-c5ccccc5)c34)C2)C1
InChIKey: OTZFLRLLDVAZQU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 0.62
Compound (SMILES): c1sc2nc(N3CCC(COCCN4CCCC4)CC3)ncc2c1C1CCCCC1
InChIKey: PRFJGOFCETWGRV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 428.65, ALogP 5.07, HBA 6, HBD 0, PSA 41.49, QED 0.58
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CC5CC4CC5OCCN4CCCC4)c23)cc1
InChIKey: QOLPMJXEJYOBKJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 420.58, ALogP 4.44, HBA 6, HBD 0, PSA 41.49, QED 0.59
Compound (SMILES): O=C(NCCN1CCOCC1)C1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1
InChIKey: PAEDSLMVUYCKOQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 451.6, ALogP 3.02, HBA 7, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): c1ccc(-c2csc3ncnc(N4C5CCC4CC(COCCN4CCCC4)C5)c23)cc1
InChIKey: OJUXJOZQCJMATR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 448.64, ALogP 5.22, HBA 6, HBD 0, PSA 41.49, QED 0.46
Compound (SMILES): CC(C)c1csc2ncnc(N3C4CCC3CC(COCCN3CCCC3)C4)c12
InChIKey: YIGIMRNGKQUSID-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
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 414.62, ALogP 4.67, HBA 6, HBD 0, PSA 41.49, QED 0.62