lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3ccnc4scnc34)cc2)CC1
InChIKey: ILRWXNOEXZLSNU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 3.51, HBA 7, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccnc2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: RFSUEKUHFVSVIA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 451.55, ALogP 3.09, HBA 5, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2c[nH]c3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: JCRLWQNVPZYYSR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 511, ALogP 4.14, HBA 5, HBD 3, PSA 115.39, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)n2ccc3cccnc32)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: BXVACVWDJORPGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 511, ALogP 4.02, HBA 6, HBD 2, PSA 104.53, QED 0.42
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QEVBRPKJZLPNEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 4.16, HBA 5, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: JCYOTOUMHYPTBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 515.59, ALogP 4.29, HBA 5, HBD 2, PSA 116.67, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: KHENRZDQRXWQPP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 518.56, ALogP 4.72, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)Cc2ccccn2)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: NKJJLLVNWUUZOF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 485.99, ALogP 3.8, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)Cc3ccccn3)cc2)CC1
InChIKey: KVQMMDDYZFMXDW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 > 10010 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 3.04, HBA 5, HBD 2, PSA 99.6, QED 0.7
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: OJQRGSXHJZBODT-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 557.67, ALogP 5.06, HBA 6, HBD 1, PSA 105.67, QED 0.3
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ocnc34)cc2)CC1
InChIKey: DIHYPVJFYDNSMU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 457.55, ALogP 3.64, HBA 6, HBD 2, PSA 112.74, QED 0.58
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc(O)c3N)cc2)CC1
InChIKey: FBDYCGOUXGKTTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of 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 447.56, ALogP 2.79, HBA 6, HBD 4, PSA 132.96, QED 0.4
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3ocnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: FHANHKBKPMWCGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR R532W mutant (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 = 101 nM (pChEMBL 7)
Descriptors: MW 511.99, ALogP 4.41, HBA 6, HBD 2, PSA 112.74, QED 0.41
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XFKGXBZSDIBBEB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.91, ALogP 5.36, HBA 5, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccccc1
InChIKey: XKBPCIOZRYDFSC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 319.36, ALogP 3.94, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(F)c(C)c2)n1
InChIKey: XMENBBHSBMPRKW-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 401.49, ALogP 5.47, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): Cc1nc(NCC2CCCN(C(=O)C3(C)CC3)C2)cc(-c2ccc3ncsc3c2)n1
InChIKey: KLVDTKXERXLJFE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.57, ALogP 4.51, HBA 6, HBD 1, PSA 71.01, QED 0.66
Compound (SMILES): Cc1nc(NCC2CCCN(C(=O)C3CCCC3)C2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XGCOFSBLESQONL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.6, ALogP 4.9, HBA 6, HBD 1, PSA 71.01, QED 0.62
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(C(C)C)cc2)n1
InChIKey: LRMJRVNXBHTUIG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.55, ALogP 6.15, HBA 5, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): Cc1nc(NC(C)c2cccc([N+](=O)[O-])c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: LCAFVWSAWDUOOS-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 391.46, ALogP 5.14, HBA 7, HBD 1, PSA 93.84, QED 0.37
Compound (SMILES): Cc1nc(NC(C)c2cccc(N)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: AQJJKPKWPGUXCB-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 361.47, ALogP 4.82, HBA 6, HBD 2, PSA 76.72, QED 0.51
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCc3nc(C(=O)O)co3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: ZUIQFSPDZICBSR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.54, ALogP 5.5, HBA 9, HBD 2, PSA 123.26, QED 0.29
Compound (SMILES): COC(=O)c1coc(COc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)n1
InChIKey: YLIZKEACHSWMHJ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.57, ALogP 5.59, HBA 10, HBD 1, PSA 112.26, QED 0.27
Compound (SMILES): Cc1nc(N[C@@H](C)c2ccccc2)cc(-c2ccc3ncsc3c2)n1
InChIKey: AESSXTRSSCNWDZ-ZDUSSCGKSA-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 346.46, ALogP 5.23, HBA 5, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3c(C)noc3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: VAPYKEFWDLQTJD-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 441.56, ALogP 6.51, HBA 7, HBD 1, PSA 76.73, QED 0.34
Compound (SMILES): Cc1ccc(COc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cc1
InChIKey: QROHLCDIGXCODS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.61, ALogP 7.12, HBA 6, HBD 1, PSA 59.93, QED 0.28
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3ccoc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: CVJDNPWMXYWRTN-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.52, ALogP 6.49, HBA 6, HBD 1, PSA 63.84, QED 0.36
Compound (SMILES): Cc1ccc(OCc2noc(COc3cccc(C(C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)c3)n2)cc1
InChIKey: ICQVAJCZIQIMIQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 564.67, ALogP 7.08, HBA 10, HBD 1, PSA 108.08, QED 0.19
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3ccsc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: YFAHUKOXGOQRAB-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring NADH absorbance pre-incubated for 10 mins before ATP/substrate addition followed by incubation for 1 hr by UV-Visible spectrometry based iPFK-2/PPI-PFK coupled enzyme assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.59, ALogP 6.96, HBA 6, HBD 1, PSA 50.7, QED 0.33
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cnc3ccccc3c2)n1
InChIKey: ULCAVCXZLULUCF-JOCHJYFZSA-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 366.47, ALogP 5.49, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(F)(F)F)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: QHUAYRHAOSAIGN-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 444.48, ALogP 6.18, HBA 6, HBD 1, PSA 59.93, QED 0.39
Compound (SMILES): Cc1nc(NC(C)c2ccc(F)c(Br)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: SYCSUEZTDSPFCL-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 440.32, ALogP 6.58, HBA 4, HBD 1, PSA 50.95, QED 0.39
Compound (SMILES): Cc1nc(N[C@H](C)c2ccc(F)c(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: WVPAXRWJLFOGJF-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.51, ALogP 6.22, HBA 6, HBD 1, PSA 68.77, QED 0.35
Compound (SMILES): O=C(NCCN1CCNC1=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HNXIVNAAKLQIBA-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 480.39, ALogP 1.81, HBA 5, HBD 3, PSA 103.43, QED 0.54
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1OC
InChIKey: OZGNRFCBGBCSNJ-CPRJBALCSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.57, ALogP 5.16, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccccc1C(O)/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: ACNNRRQKRUXREB-LKUDQCMESA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 425.57, ALogP 5.58, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): OC(/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: IICYPFHJKGRIGE-NCELDCMTSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 6782 nM (pChEMBL 5.170000076293945)
Descriptors: MW 463.54, ALogP 6.59, HBA 2, HBD 1, PSA 23.47, QED 0.43
Compound (SMILES): O=C(Nc1cccc2ccccc12)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: GWISHPBAFMUVHK-BDCODIICSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.59, ALogP 6.68, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Cl)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: UBMJTPXGHBYFOE-FXDYGKIASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.98, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): C(\Cc1ccccc1)=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: DTSJBNQOGPSNTC-YZSQISJMSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 379.55, ALogP 6.08, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): OC(/C=C1\C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: WXLTVTMEQSZESS-NCELDCMTSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.54, ALogP 5.71, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(O)/C=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: OZBJHOWASPNNLC-NHFJDJAPSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 423.6, ALogP 6.19, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): N#Cc1cccc(CO[C@@H]2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: UTAKSYGAZXEURO-PLYLYKGUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): FC(F)(F)c1ccccc1CN[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: SJOKZBTYGQAZNH-AVJYQCBHSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.55, ALogP 6.09, HBA 2, HBD 1, PSA 15.27, QED 0.49
Compound (SMILES): O=C(O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccccc1C(F)(F)F
InChIKey: XGHGTLYDFMBIEO-FXDYGKIASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 465.52, ALogP 6.16, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: GKPYSHUAQDVIOU-FXDYGKIASA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.53, ALogP 5.44, HBA 5, HBD 1, PSA 84.71, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1Cl)O[C@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: UBMJTPXGHBYFOE-AMVUTOCUSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 446.98, ALogP 6.18, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1ccccc1NC(=S)N[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: PVIGSSNGUGUCED-AVJYQCBHSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 457.64, ALogP 5.28, HBA 3, HBD 2, PSA 36.53, QED 0.49
Compound (SMILES): COCCN(CCOC)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NJFLNLFZDNOUJP-MTQWCTHYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 477.4, ALogP 3.34, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COc1cc2oc(-c3cn4nc([C@H](C)F)sc4n3)cc2cc1Cl
InChIKey: UWGGAGCONWPWLH-ZETCQYMHSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the activity of the PAR4 antagonists of the present invention. In this assay, intracellular calcium mobilization is induced in PAR4 expressing cells by a PAR4 agonist and calcium mobilization is monitored. See, e.g., Example A.AYPGKF is a known PAR4 agonist. An alternative PAR4 agonist is H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. As shown in Example B below, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 was validated as a PAR4 agonist in the FLIPR assay. A side-by-side comparison of the IC50 values of 180 compounds were performed using AYPGKF versus H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. The results demonstrated a strong correlation between the two assays. Additionally, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 has improved agonist activity as compared to AYPGKF with an EC50 that is 10 fold lower than the EC50 for AYPGKF in the FLIPR assay. H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 can be synthesized using methods well known to those of skill in the art.The FLIPR assay can also be used as a counterscreen to test agonist activity or PAR1 antagonist activity in a cell line that expresses both PAR1 and PAR4. The PAR1 antagonist activity can be tested by the ability of the compound to inhibit calcium mobilization induced by the PAR1 agonist peptide SFLLRN or other PAR1 agonist peptides.
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 351.79, ALogP 4.9, HBA 6, HBD 0, PSA 52.56, QED 0.53
Compound (SMILES): COCC1(F)CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CCC(F)(COC)C3)n2)C1
InChIKey: IEXYMFPXSXZJCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.5, ALogP 2.85, HBA 9, HBD 1, PSA 98.86, QED 0.52
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccsc1
InChIKey: NMUFGVINDAIMKX-ZJOUEHCJSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human Nox1 expressed in COS7 cells co-transfected with human NOXO1/NOXA1 assessed as inhibition of PMA-induced superoxide generation by L-012 chemiluminescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.43, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NFKHFWRUVOLEIQ-KOUHRCEDSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 487.44, ALogP 3.6, HBA 4, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIKey: ALJNZUKHKCFYOY-KAOXLYBCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 437.58, ALogP 3.45, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FOOJSZIXVMLTSW-KOUHRCEDSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 442.99, ALogP 3.49, HBA 4, HBD 2, PSA 74.33, QED 0.37
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: LOVLHJRODMKSJW-KAOXLYBCSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 500.48, ALogP 3.89, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XSVOBAOSGSWLCW-KOUHRCEDSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 487.44, ALogP 3.6, HBA 4, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HEJWZFMYFRUJAC-CYGHRXIMSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at human recombinant FPRL2 receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 493.47, ALogP 3.66, HBA 5, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIKey: RUSUEDHOOJCQAP-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 523.56, ALogP 4.44, HBA 5, HBD 2, PSA 99.6, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N2CCC(O)(Cc3ccccc3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: JHIMXRUEVXVGQU-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 515.64, ALogP 4.55, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c2OCCC3)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: COLRZACLOYWXFR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 527.04, ALogP 4.59, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): Cc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: KLMACCOKVQLJOP-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 4.47, HBA 5, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: PASOHWKOSSJVIP-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 536.05, ALogP 5.12, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(F)c2)CC1
InChIKey: AZKDJOKUTCFNPW-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 519.6, ALogP 4.38, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3c2OCCO3)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: QOKCMTMJLPXUCG-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 508.6, ALogP 3.47, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): Cc1ccccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: JNXQAFRSWHNMCY-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 515.64, ALogP 4.55, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccc2C(F)(F)F)CC1
InChIKey: UDBQLQGQDZZNDN-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 569.61, ALogP 5.26, HBA 5, HBD 2, PSA 99.6, QED 0.33
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccc2F)CC1
InChIKey: JVRDMJGJFNQUKX-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 519.6, ALogP 4.38, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccc(F)cc2Cl)CC1
InChIKey: WBJOSARDBDXRJA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: UVLZVNXOZCHYGK-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 531.63, ALogP 4.25, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)F)CC1
InChIKey: SPSTWGVOXKBKQB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 537.59, ALogP 5.1, HBA 5, HBD 2, PSA 99.6, QED 0.36
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(Cc2ccccc2C(F)(F)F)CC1
InChIKey: HUWDEOQKHDGFFT-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 570.59, ALogP 4.66, HBA 6, HBD 2, PSA 112.49, QED 0.35
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: ITPRJASSJJPUIP-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 519.6, ALogP 4.38, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): COc1ccccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: VBZFCIDTLVNLDA-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 531.63, ALogP 4.25, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: WXPYOZJMLRTXBF-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 481.62, ALogP 4.44, HBA 5, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): Cc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIKey: NQPYPIJYCVXIEY-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 515.64, ALogP 4.55, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)ccc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: VWBRIMDBHZOBNY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 537.04, ALogP 4.52, HBA 6, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2c(F)cccc2F)CC1
InChIKey: QAXCJOGSOCVEML-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 537.59, ALogP 4.52, HBA 5, HBD 2, PSA 99.6, QED 0.38
Compound (SMILES): CC1(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)CC1
InChIKey: SRGMWBGARPWYIE-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 479.6, ALogP 4.19, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: PRJXRAPAWYJLPZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.03, ALogP 4.81, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2Cl)CC1
InChIKey: IAFPCKYJNIXIGB-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 540.02, ALogP 4.95, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(CC2CCC2)CC1
InChIKey: GLEFMSHGFRNELU-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 479.6, ALogP 4.19, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(Cc2ccccc2C(F)(F)F)CC1
InChIKey: DJSHAAUMPSMFFD-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 575.63, ALogP 5.33, HBA 6, HBD 2, PSA 99.6, QED 0.32
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)(F)F)CC1
InChIKey: UXWAIEZVMYLCRX-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 555.58, ALogP 5.18, HBA 5, HBD 2, PSA 99.6, QED 0.35
Compound (SMILES): CCc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: JVWIAPGPYFHAKO-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 515.64, ALogP 4.72, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cc(F)cnc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: CXFNLQVBBXXSRO-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 519.6, ALogP 4.38, HBA 5, HBD 2, PSA 99.6, QED 0.39
Compound (SMILES): Cc1nc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: JVFIRLAVBRFMGQ-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 520.59, ALogP 4, HBA 6, HBD 2, PSA 112.49, QED 0.38
Compound (SMILES): CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1
InChIKey: WKCVRVPZHIXDQS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.61, ALogP 3.83, HBA 6, HBD 2, PSA 112.49, QED 0.57
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: MEXHMEKSYXRKDS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 4.25, HBA 5, HBD 2, PSA 99.6, QED 0.41
Compound (SMILES): CC1(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)CC1
InChIKey: HSHMWJVEVGESPJ-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 485.63, ALogP 4.25, HBA 6, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccc(F)c(Br)n2)CC1
InChIKey: RBRPTWFCJVOGCX-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 585.46, ALogP 4.46, HBA 6, HBD 2, PSA 112.49, QED 0.33
Compound (SMILES): CC(C)(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIKey: GUVVYVGCYUAMDV-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of wild type PKR (unknown origin) incubated for 60 mins in presence of ADP, PEP and NADH by Spectraax microplate reader based assay
Measurement: AC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.65, ALogP 4.5, HBA 6, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): COc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIKey: ZCLSLUVGOQNYAX-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 531.63, ALogP 4.25, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1OC(F)(F)F)N1CCC(O)(c2ccccc2Cl)CC1
InChIKey: BFSCUKOYZWXUEV-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 606.02, ALogP 5.71, HBA 6, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): CC(C)CC1(C=O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: WPVDYBAOQDDCPY-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 479.6, ALogP 4.5, HBA 5, HBD 1, PSA 96.44, QED 0.5