lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4O)cc3)nn2)cn1
InChIKey: WBFKZFCWHQCMCG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.51, ALogP 4.29, HBA 8, HBD 2, PSA 117.26, QED 0.37
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(N3CCOCC3)nn2)cc1
InChIKey: BLAYBUOKKSDJFI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.53, ALogP 3.63, HBA 8, HBD 2, PSA 111.91, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(Cl)c1
InChIKey: SEVWZCLPKDJYQF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.92, ALogP 5.67, HBA 5, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(Cl)c1
InChIKey: ALSLDMZOKUKWQT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.92, ALogP 5.97, HBA 4, HBD 2, PSA 73.66, QED 0.4
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: DUISWRIOFCGMDT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.34, ALogP 6.31, HBA 4, HBD 2, PSA 73.66, QED 0.36
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ccccc2Cl)cc1
InChIKey: XSFHLQKAAZMIHO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.89, ALogP 5.66, HBA 4, HBD 2, PSA 73.66, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c1
InChIKey: AWJDLEBGBVCLLL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.46, ALogP 4.88, HBA 5, HBD 2, PSA 97.45, QED 0.48
Compound (SMILES): COc1ccccc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CYUCSRYRJXGRAU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.47, ALogP 5.02, HBA 5, HBD 2, PSA 82.89, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(OC)c1
InChIKey: RNIXHVBFMBUCSX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.5, ALogP 5.02, HBA 6, HBD 2, PSA 92.12, QED 0.41
Compound (SMILES): Cc1ncc(C)c(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: ACJRRSRGOOSZDR-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.48, ALogP 4.41, HBA 6, HBD 2, PSA 99.44, QED 0.49
Compound (SMILES): Cc1ccc(C)c(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1
InChIKey: VMIOWDIGKGCIHP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.49, ALogP 5.02, HBA 5, HBD 2, PSA 86.55, QED 0.47
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: HDCJISUHHYXKCT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.34, ALogP 5.41, HBA 6, HBD 2, PSA 99.44, QED 0.37
Compound (SMILES): Cc1ccc(Cl)cc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WUQITEHNVSGZMJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.92, ALogP 5.97, HBA 4, HBD 2, PSA 73.66, QED 0.4
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(Cl)nc3c2CSCC3)cc1
InChIKey: MOHVEEWWIAGFDD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505, ALogP 5.24, HBA 7, HBD 2, PSA 99.44, QED 0.36
Compound (SMILES): O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nc(Cl)c3c(n2)CCSC3)cc1
InChIKey: XMEVVRFPYXVRTI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduction in E1alpha phosphorylation incubated for 1 hr by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505, ALogP 5.24, HBA 7, HBD 2, PSA 99.44, QED 0.36
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: QPFCZCMRUOQZRG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 586.7, ALogP 5.25, HBA 8, HBD 3, PSA 132.72, QED 0.21
Compound (SMILES): CNS(=O)(=O)c1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)c1
InChIKey: PWADBBPYDMXUGA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated for 90 mins by VER-00160364 probe based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.57, ALogP 3.62, HBA 7, HBD 3, PSA 132.72, QED 0.35
Compound (SMILES): Cc1nc(NC(C)c2cccc(OC(C)(C)C(N)=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: ZAGMKEFJPZZUNA-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.56, ALogP 4.88, HBA 7, HBD 2, PSA 103.02, QED 0.42
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3noc(C)n3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: DJCWQJCGXWTEFS-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.52, ALogP 5.59, HBA 8, HBD 1, PSA 89.62, QED 0.39
Compound (SMILES): Cc1nc(NC(C)c2cccc(OC(C)C(N)=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: NINBAFDIFIGDFI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.54, ALogP 4.49, HBA 7, HBD 2, PSA 103.02, QED 0.45
Compound (SMILES): Cc1nc(NC(C)c2cccc(C(=N)N)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: AXTZUUZLKVLJOT-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.5, ALogP 4.52, HBA 6, HBD 3, PSA 100.57, QED 0.34
Compound (SMILES): Cc1nc(NC(C)c2cccc(NC(=O)c3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: OYCRBMNGACMULY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.55, ALogP 5.21, HBA 7, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): Cc1nc(NC(C)c2cccc(NC(=O)c3ccn(C)n3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: PVVNHFOPPMCSHR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.57, ALogP 5.22, HBA 8, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C)c(O)c2)n1
InChIKey: UWCSELKIQADADP-LJQANCHMSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.45, ALogP 4.96, HBA 4, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): Cc1nc(NC(C)c2cccc(NC(=O)NC(N)=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: DWCBKFXESGSMCM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.52, ALogP 4.44, HBA 7, HBD 4, PSA 134.92, QED 0.36
Compound (SMILES): Cc1nc(NC(C)c2cccc(NC=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: VNNYQSRUINBLMN-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 4.8, HBA 6, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): Cc1nc(NC(C)c2cccc(NC(N)=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: VIGBNNIFLXXDSE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.5, ALogP 4.73, HBA 6, HBD 3, PSA 105.82, QED 0.45
Compound (SMILES): Cc1nc(NC(C)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: POAXIPKCSXINFU-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.63, ALogP 4.77, HBA 9, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3nn[nH]n3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: WORRPWHALMPZBL-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 414.5, ALogP 4.41, HBA 8, HBD 2, PSA 105.16, QED 0.44
Compound (SMILES): Cc1nc(NC(C)c2cccc(NC(=O)CN(C)C(=O)OC(C)(C)C)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: DAPFEHQVPUBJMS-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 532.67, ALogP 6.04, HBA 8, HBD 2, PSA 109.34, QED 0.3
Compound (SMILES): Cc1nc(NC(C)c2cccc(/C(N)=N/O)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: ZOUVGETWIHTFRP-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 404.5, ALogP 4.33, HBA 7, HBD 3, PSA 109.31, QED 0.2
Compound (SMILES): Cc1cccc(C(C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1
InChIKey: NEQPPQAZECJOCJ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.46, ALogP 5.99, HBA 4, HBD 1, PSA 50.95, QED 0.49
Compound (SMILES): Cc1cc(COc2cccc(C(C)Nc3cc(-c4cc5ccccc5n4C)nc(C)n3)c2)n(C)n1
InChIKey: JYMSVMGQHHQZCJ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.59, ALogP 5.74, HBA 7, HBD 1, PSA 69.79, QED 0.33
Compound (SMILES): Cc1ccc([C@H](C)Nc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)cc1
InChIKey: NYDHGTKIQYHALK-INIZCTEOSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.46, ALogP 5.99, HBA 4, HBD 1, PSA 50.95, QED 0.49
Compound (SMILES): CCc1coc2ccc(-c3cc(NC(C)c4cccc(OCc5cc(C)nn5C)c4)nc(C)n3)cc12
InChIKey: PLYAJHSSBPAPHG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 6.55, HBA 7, HBD 1, PSA 78, QED 0.27
Compound (SMILES): CCc1coc2ccc(-c3cc(N[C@@H](C)c4cccc(OC)c4)nc(C)n3)cc12
InChIKey: VQYZBQUYOROPHY-HNNXBMFYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 5.94, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: OKEDJTRCSWQCAB-QGZVFWFLSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.52, ALogP 6.08, HBA 6, HBD 1, PSA 68.77, QED 0.37
Compound (SMILES): COc1cccc(CNc2cc(-c3ccc4occ(C)c4c3)nc(C)n2)c1
InChIKey: LCDJEZRIDGBLKI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.43, ALogP 5.13, HBA 5, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): CCc1coc2ccc(-c3cc(NC(C)c4cccc(O)c4)nc(C)n3)cc12
InChIKey: VEBODEAQKVXTKP-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 5.64, HBA 5, HBD 2, PSA 71.18, QED 0.47
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cc4ccccc4n3C)nc(C)n2)c1
InChIKey: VJUHDGGXZKAOSY-HNNXBMFYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.47, ALogP 5.13, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): Cc1nc(NC(C)c2ccnc(Cl)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: NDIFAZZESDAZAZ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.89, ALogP 5.28, HBA 6, HBD 1, PSA 63.59, QED 0.49
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCc3noc(C)n3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: WDOCESZMWRQNHI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.55, ALogP 5.51, HBA 9, HBD 1, PSA 98.85, QED 0.34
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(N)=O)c2)cc(-c2cc3ccccc3n2C)n1
InChIKey: SMCXZNIJFXPFPA-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 415.5, ALogP 3.98, HBA 6, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(Cl)c(COC(C)C(=O)O)c2)n1
InChIKey: IBAVFOZGFYBMEL-ZZAPORBBSA-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 451.95, ALogP 5.58, HBA 5, HBD 2, PSA 84.34, QED 0.49
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC3CCNCC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: CZSPMMVYSBYZKQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.62, ALogP 5.61, HBA 7, HBD 2, PSA 71.96, QED 0.37
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)N(C)CCO3)n1
InChIKey: ICAXFRACGVLTBD-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.55, ALogP 4.85, HBA 7, HBD 1, PSA 68.1, QED 0.48
Compound (SMILES): CC(=O)N1CCN(CCOc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)CC1
InChIKey: AQWOFAYJVOICKG-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 516.67, ALogP 4.78, HBA 8, HBD 1, PSA 83.48, QED 0.36
Compound (SMILES): COc1ccc(Br)c(CNc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: ZDFBWMUJDODXAW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.35, ALogP 5.44, HBA 6, HBD 1, PSA 59.93, QED 0.45
Compound (SMILES): Cc1nc(NCc2cc(OCC(=O)N(C)C)ccc2F)cc(-c2ccc3ncsc3c2)n1
InChIKey: GXYVMRVWXUXDGT-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 451.53, ALogP 4.28, HBA 7, HBD 1, PSA 80.24, QED 0.45
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cc3ccccc3s2)n1
InChIKey: OCOFPPVKDGCIOJ-LJQANCHMSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.51, ALogP 6.16, HBA 4, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): Cc1nc(NC(C)c2cccc(-c3cnn(CC(=O)O)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: PITRWGILEFMFKX-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 470.56, ALogP 5.18, HBA 8, HBD 2, PSA 105.82, QED 0.34
Compound (SMILES): CCc1coc2ccc(-c3cc(NC(C)c4cccc(-c5cnn(C)c5)c4)nc(C)n3)cc12
InChIKey: WIOALFQYLKAZGA-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.55, ALogP 6.33, HBA 6, HBD 1, PSA 68.77, QED 0.34
Compound (SMILES): COCCNC(=O)COc1cccc(C(C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: INVXUKJYFLAFAB-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 477.59, ALogP 4.38, HBA 8, HBD 2, PSA 98.26, QED 0.33
Compound (SMILES): Cc1nc(NCc2cc(O)ccc2F)cc(-c2ccc3ncsc3c2)n1
InChIKey: CNJQXQHJDXIELY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.42, ALogP 4.52, HBA 6, HBD 2, PSA 70.93, QED 0.56
Compound (SMILES): Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cc3ccccc3[nH]2)n1
InChIKey: LIIOUHRAFAJJJP-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.46, ALogP 5.42, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)C3CC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: XYBGRJXOUPQXCP-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.56, ALogP 5.59, HBA 7, HBD 1, PSA 77, QED 0.38
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC(=O)Nc3ccccc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: KRPZYHXDIIOMCK-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.61, ALogP 6.25, HBA 7, HBD 2, PSA 89.03, QED 0.26
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cc4ccccc4o3)nc(C)n2)c1
InChIKey: GXMGJBIMCYFSPH-AWEZNQCLSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 5.38, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): Cc1nc(NCc2cc(OCC(=O)N3CCOCC3)ccc2F)cc(-c2ccc3ncsc3c2)n1
InChIKey: WBAYIVNSRTZSCM-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 493.56, ALogP 4.05, HBA 8, HBD 1, PSA 89.47, QED 0.42
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC3CCCN(C(=O)OC(C)(C)C)C3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: BXIMSFADPMCHQH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.74, ALogP 7.26, HBA 8, HBD 1, PSA 89.47, QED 0.25
Compound (SMILES): Cc1nc(NC(C)c2cccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(-c2ccc3ncsc3c2)n1
InChIKey: GQPQQCPDWVQIOE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.74, ALogP 7.26, HBA 8, HBD 1, PSA 89.47, QED 0.25
Compound (SMILES): COc1ccc(-c2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)cn1
InChIKey: RKQMNIYFAFPEMO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.57, ALogP 6.31, HBA 7, HBD 1, PSA 72.82, QED 0.32
Compound (SMILES): CCN(CC)C(=O)COc1cccc(C(C)Nc2cc(-c3ccc4c(c3)N(C)CCO4)nc(C)n2)c1
InChIKey: ACZUIYXJYJCDLS-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 489.62, ALogP 4.7, HBA 7, HBD 1, PSA 79.82, QED 0.47
Compound (SMILES): COc1cccc([C@H](C)Nc2cc(-c3cnc4ccn(C)c4c3)nc(C)n2)c1
InChIKey: STRFQKAQAZOUBO-AWEZNQCLSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 4.52, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): Cc1nc(NCc2cc(Br)ccc2F)cc(-c2ccc3ncsc3c2)n1
InChIKey: UUWAUZZEXVKRMJ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.32, ALogP 5.58, HBA 5, HBD 1, PSA 50.7, QED 0.46
Compound (SMILES): Cc1nc(NC(C)c2ccccc2C)cc(-c2ccc3occ(C)c3c2)n1
InChIKey: LBZCWJZIPAXUCE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 5.99, HBA 4, HBD 1, PSA 50.95, QED 0.49
Compound (SMILES): COc1ccc(F)c(CNc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: SDZMFQUGUIXTQD-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.45, ALogP 4.82, HBA 6, HBD 1, PSA 59.93, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(F)c(CNc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)n(C)n1
InChIKey: VRLHUWNLCOCRCG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 5.43, HBA 8, HBD 1, PSA 77.75, QED 0.34
Compound (SMILES): COC(=O)COc1ccc(F)c(CNc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1
InChIKey: LFQYQDUSOCUUHL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of iPFK2 (unknown origin) assessed as reduction in enzyme-mediated fructose-6-phosphate phosphorylation by measuring ATP consumption incubated for 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.48, ALogP 4.36, HBA 8, HBD 1, PSA 86.23, QED 0.43
Compound (SMILES): CN(C[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(=O)Cc1ccccc1Cl
InChIKey: KJEHFDPDDRVAMU-YOEKFXIASA-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 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 513.86, ALogP 5.57, HBA 2, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N(C)C[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)nn1C
InChIKey: LPZZORPDSDUMNF-BNDYYXHWSA-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.41, ALogP 4.03, HBA 4, HBD 1, PSA 67.23, QED 0.65
Compound (SMILES): O=C(CC1CC1)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: LOIZIRILYVYQTC-XSYGEPLQSA-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 429.36, ALogP 4.13, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cn1c(CCC(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)nc2ccccc21
InChIKey: HBPJTPDUIJDSTH-YRKFHGTDSA-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 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.47, ALogP 4.85, HBA 4, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): O=C(CCc1cc2ccccc2[nH]1)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: VOPMVSBQTXPEJS-ONJIFJTESA-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 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 518.46, ALogP 5.45, HBA 2, HBD 3, PSA 73.99, QED 0.36
Compound (SMILES): CCCC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: BTXGCGMTPONHII-VXNCWWDNSA-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.35, ALogP 4.13, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(CCc1ccc(F)cc1)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XSXIOFVHNGAEQN-SVPADUAOSA-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 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 497.41, ALogP 5.1, HBA 2, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: BBIBBQRTCFIGSO-GFCYERFHSA-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 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.4, ALogP 5.05, HBA 2, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): Cc1nn(C)c(Cl)c1C(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NKIMFQGVEAXWOG-VXNCWWDNSA-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 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 503.83, ALogP 4.34, HBA 4, HBD 2, PSA 76.02, QED 0.6
Compound (SMILES): CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: FWVGGBWICVBGPX-GMQQQROESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.64, ALogP 2.78, HBA 6, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): CC(=O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIKey: GHZOGTBXNRVNNW-UEQSERJNSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 449.6, ALogP 3.65, HBA 4, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): Cc1cnc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)s1
InChIKey: DMZQLQBCPXTKES-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.6, ALogP 3.21, HBA 5, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): CC(=O)c1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)s1
InChIKey: KAZLAWRKTLOXDQ-IRMYBRCSSA-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 469.65, ALogP 3.39, HBA 5, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): CC(=O)c1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)o1
InChIKey: GVZYYQADPBHHBZ-IRMYBRCSSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.58, ALogP 2.92, HBA 5, HBD 2, PSA 91.65, QED 0.32
Compound (SMILES): CC(=O)c1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3CC[C@@H]2C32CC2)o1
InChIKey: DUJZREDTQXYCBE-IRMYBRCSSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.6, ALogP 3.14, HBA 5, HBD 2, PSA 91.65, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: LHSKEHFVAPUBJR-CIAFKFPVSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 477.57, ALogP 4.69, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): CC(=O)c1ncc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)o1
InChIKey: GMBDLXNBJYPZQF-PLACYPQZSA-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 454.57, ALogP 2.31, HBA 6, HBD 2, PSA 104.54, QED 0.32
Compound (SMILES): Cc1nc(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@H]2C32CC2)[nH]c1C
InChIKey: GKKZDTJVSJYQAP-UYWIDEMCSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.41, ALogP 3.91, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(I)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: JBMXWYZSNRXMSY-KAOXLYBCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 547.48, ALogP 3.73, HBA 3, HBD 2, PSA 61.44, QED 0.28