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Compound Detail

CHEMBL455368

ANACARDIC ACID
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C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455368
Name ANACARDIC ACID
Phase Preclinical
Structure Type MOL
InChI Key QUVGEKPNSCFQIR-UTOQUPLUSA-N
5
Targets
15
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
6.05
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H30O3
MW 342.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.40

Activity Summary

IC50 11 meas. best 5.3
Ki 4 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal
CHEMBL5926
 Ki 5.7 5.43 2000.0 4
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.3 5.3 5000.0 2
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 5.07 5.07 8500.0 1
Histone acetyltransferase KAT5
CHEMBL5750
 IC50 5.05 4.62 9000.0 2
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal
CHEMBL5926
 IC50 4.55 4.55 28000.0 1
Histone acetyltransferase KAT8
CHEMBL1932912
 IC50 4.37 4.37 43000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 5.2 /uM Homo sapiens
Ka 10.1 /uM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal Ki = 2000.0 nM 5.7 Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH exp... 18789702
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal Ki = 4000.0 nM 5.4 Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH exp... 18789702
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal Ki = 4000.0 nM 5.4 Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH exp... 18789702
Histone acetyltransferase p300 IC50 = 5000.0 nM 5.3 Inhibition of recombinant His-tagged HAT p300 expressed in Sf21-Baculovirus syst... 19101154
Histone acetyltransferase p300 IC50 = 5000.0 nM 5.3 Inhibition of human recombinant His-tagged p300 HAT domain expressed in Escheric... 22100137
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal Ki = 6000.0 nM 5.22 Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH exp... 18789702
Histone acetyltransferase KAT2B IC50 = 8500.0 nM 5.07 Inhibition of human recombinant His-tagged PCAF HAT domain expressed in Escheric... 22100137
Histone acetyltransferase KAT5 IC50 = 9000.0 nM 5.05 Inhibition of TIP60 in human HeLa cell extracts by ELISA 19114310
Glyceraldehyde-3-phosphate dehydrogenase, glycosomal IC50 = 28000.0 nM 4.55 Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escher... 18789702
Histone acetyltransferase KAT8 IC50 = 43000.0 nM 4.37 Inhibition of human MOF expressed in Escherichia coli BL21(DE3) cells using [14C... 22100137
Histone acetyltransferase KAT5 IC50 = 64000.0 nM 4.19 Inhibition of human recombinant His-tagged Tip60 expressed in Escherichia coli B... 22100137

Literature References

PubMed DOI Target Context # Activities
18215015 10.1021/jm700954w Aurora kinase A 10
8021657 10.1021/np50106a021 Tyrosinase 8
22100137 10.1016/j.ejmech.2011.11.001 Histone acetyltransferase KAT5 8
18789702 10.1016/j.bmc.2008.08.057 Glyceraldehyde-3-phosphate dehydrogenase, glycosomal 6
20655754 10.1016/j.bmc.2010.06.089 Histone acetyltransferase KAT2B 5
- 10.1016/S0960-894X(01)80506-0 Beta-lactamase 4
22100137 10.1016/j.ejmech.2011.11.001 Histone acetyltransferase p300 3
22100137 10.1016/j.ejmech.2011.11.001 Histone acetyltransferase KAT2B 3
17959274 10.1016/j.ejmech.2007.08.012 Streptococcus mutans 3
19099397 10.1021/jm800885d Histone acetyltransferase KAT2A 2
19114310 10.1016/j.bmc.2008.12.014 Histone acetyltransferase KAT5 2
18215015 10.1021/jm700954w Aurora kinase B 2
- 10.1016/S0960-894X(01)80506-0 Beta-lactamase pse-1 1
17959274 10.1016/j.ejmech.2007.08.012 Escherichia coli 1
- 10.1021/np50114a025 Seed linoleate 13S-lipoxygenase-1 1
18434144 10.1016/j.bmcl.2008.04.017 Unchecked 1
22100137 10.1016/j.ejmech.2011.11.001 Histone acetyltransferase KAT8 1
17178801 10.1128/aac.01256-06 Histone acetyltransferase GCN5 1
17154519 10.1021/jm060601m U-937 1
- 10.1016/S0960-894X(01)80506-0 Beta-lactamase TEM 1

Data from ChEMBL 36 via Core Engine