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Compound Detail

CHEMBL129964

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O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129964
Phase Preclinical
Structure Type MOL
InChI Key MQHBAUYEIFLTRU-XVVYLEPSSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
3.25
ALogP
6
HBA
5
HBD
118.2
PSA (Ų)
0.25
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16O6
MW 340.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.06

Activity Summary

IC50 5 meas. best 6.16
EC50 3 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.16 6.155 700.0 2
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1
Protein kinase C theta type
CHEMBL3920
 EC50 5.18 5.18 6570.0 1
Protein kinase C epsilon type
CHEMBL3582
 EC50 4.95 4.95 11140.0 1
Protein kinase C delta type
CHEMBL2996
 EC50 4.9 4.9 12500.0 1
Histone acetyltransferase p300
CHEMBL3784
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 700.0 nM 6.16 Compound concentration required to reduce HIV-1 Integrase 3'-processing activity... 9767632
Human immunodeficiency virus type 1 integrase IC50 = 707.95 nM 6.15 Inhibitory activity against HIV-1 Integrase (HIV-1-IN) 11831895
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of biotinylated 5-(4-((Z)-3-Carboxy-3-hydroxyacryloyl)-4-(4-chloroben... 32883638
Protein kinase C theta type EC50 = 6570.0 nM 5.18 Binding affinity to GST-tagged PKCtheta expressed in Escherichia coli BL21(DE3) ... 20100661
Protein kinase C epsilon type EC50 = 11140.0 nM 4.95 Binding affinity to GST-tagged PKCepsilon expressed in Escherichia coli BL21(DE3... 20100661
Protein kinase C delta type EC50 = 12500.0 nM 4.9 Binding affinity to GST-tagged PKCdelta expressed in Escherichia coli BL21(DE3) ... 20100661
Histone acetyltransferase p300 IC50 = 46000.0 nM 4.34 Inhibition of GST-p300 HAT assessed as histone acetylation 17348637

Literature References

PubMed DOI Target Context # Activities
32883638 10.1016/j.ejmech.2020.112754 Unchecked 3
30108820 10.1039/C6MD00649C Pichia kudriavzevii 3
30108820 10.1039/C6MD00649C Candida tropicalis 3
30108820 10.1039/C6MD00649C Candida albicans 3
24360557 10.1016/j.bmcl.2013.11.039 Beta-secretase 1 2
25753330 10.1016/j.bmc.2015.02.003 Epidermal growth factor receptor 2
20100661 10.1016/j.bmc.2009.12.075 Protein kinase C delta type 1
20100661 10.1016/j.bmc.2009.12.075 Protein kinase C epsilon type 1
20100661 10.1016/j.bmc.2009.12.075 Protein kinase C theta type 1
9767632 10.1021/jm9707232 Human immunodeficiency virus type 1 integrase 1
25753330 10.1016/j.bmc.2015.02.003 Unchecked 1
17348637 10.1021/jm060943s Histone acetyltransferase p300 1
25753330 10.1016/j.bmc.2015.02.003 NCI-H1975 1
25753330 10.1016/j.bmc.2015.02.003 NON-PROTEIN TARGET 1
11831895 10.1021/jm010399h Human immunodeficiency virus type 1 integrase 1
9767632 10.1021/jm9707232 ADMET 1
9767632 10.1021/jm9707232 KB 1
9767632 10.1021/jm9707232 MT4 1

Data from ChEMBL 36 via Core Engine