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Compound Detail

CHEMBL33778

ANACARDIC ACID
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CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33778
Name ANACARDIC ACID
Phase Preclinical
Structure Type MOL
InChI Key ADFWQBGTDJIESE-UHFFFAOYSA-N
13
Targets
28
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
6.72
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H36O3
MW 348.53
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.51

Activity Summary

IC50 24 meas. best 5.68
EC50 3 meas. best 5.46
Ki 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.68 5.2067 2070.0 3
SUMO-activating enzyme subunit 1
CHEMBL1615388
 IC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.46 5.46 3500.0 1
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.38 5.05 4150.0 6
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 5.3 4.8733 5000.0 6
SARS-CoV-2
CHEMBL4303835
 EC50 5.05 5.05 9000.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 4.77 4.77 17000.0 1
Histone acetyltransferase KAT8
CHEMBL1932912
 IC50 4.52 4.445 30200.0 2
Histone acetyltransferase KAT2A
CHEMBL5501
 IC50 4.38 4.38 42100.0 1
Probable linoleate 9S-lipoxygenase 5
CHEMBL2189149
 IC50 4.37 4.37 43000.0 1
Seed linoleate 13S-lipoxygenase-1
CHEMBL4586
 IC50 4.29 4.18 51900.0 2
Histone acetyltransferase KAT8
CHEMBL1932912
 Ki 4.19 4.19 64000.0 1
Histone acetyltransferase KAT5
CHEMBL5750
 IC50 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 2070.0 nM 5.68 Inhibition of N-terminal His-tagged SARS-CoV-2 PLpro using Z-RLRGG-AMC as substr... 38967785
SUMO-activating enzyme subunit 1 IC50 = 2200.0 nM 5.66 Inhibition of recombinant SAE1(unknown origin)-mediated SUMOylation of RanGAP1-C... 23360215
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of His-tagged SUMO1/GST-tagged Aos1/Uba2/His-tagged Ubc9 (unknown ori... 35247754
Peroxisome proliferator-activated receptor alpha EC50 = 3500.0 nM 5.46 Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta... 35089724
Histone acetyltransferase p300 IC50 = 4150.0 nM 5.38 Inhibition of recombinant p300 catalytic domain (unknown origin) using N-termina... 26701186
Histone acetyltransferase KAT2B IC50 = 5000.0 nM 5.3 Inhibition of FLAG epitope-tagged recombinant human PCAF expressed in baculoviru... -
Histone acetyltransferase KAT2B IC50 = 5000.0 nM 5.3 Inhibition of full length recombinant human FLAG-tagged PCAF expressed in baculo... 26701186
Histone acetyltransferase KAT2B IC50 = 5000.0 nM 5.3 Inhibition of recombinant FLAG epitope-tagged human PCAF expressed in Baculoviru... 30297119
Replicase polyprotein 1ab IC50 = 6800.0 nM 5.17 Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using DABCY... 35427739
Histone acetyltransferase p300 IC50 = 8500.0 nM 5.07 Inhibition of recombinant human full-length His6-tagged p300 expressed in baculo... 31910017
Histone acetyltransferase p300 IC50 = 8500.0 nM 5.07 Inhibition of His6-tagged recombinant full length p300 (unknown origin) expresse... -
Histone acetyltransferase p300 IC50 = 8500.0 nM 5.07 Inhibition of full length recombinant human His6-tagged p300 expressed in baculo... 26701186
Histone acetyltransferase p300 IC50 = 8500.0 nM 5.07 Inhibition of recombinant His6-tagged human P300 expressed in Baculovirus-infect... 30297119
SARS-CoV-2 EC50 = 9000.0 nM 5.05 Antiviral activity against SARS CoV-2 USA-WA1/2020 infected in African green mon... 38967785
Peroxisome proliferator-activated receptor gamma EC50 = 17000.0 nM 4.77 Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta... 35089724
Replicase polyprotein 1ab IC50 = 17080.0 nM 4.77 Inhibition of SARS CoV-2 main protease 38967785
Histone acetyltransferase p300 IC50 = 22900.0 nM 4.64 Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 p... 37155735
Histone acetyltransferase KAT8 IC50 = 30200.0 nM 4.52 Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin)... 37155735
Histone acetyltransferase KAT2B IC50 = 33900.0 nM 4.47 Inhibition of PCAF (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme... 25730130
Histone acetyltransferase KAT2B IC50 = 33900.0 nM 4.47 Inhibition of recombinant human PCAF catalytic domain (492 to 658 residues) usin... 26701186

Literature References

PubMed DOI Target Context # Activities
26505788 10.1016/j.ejmech.2015.10.016 Histone acetyltransferase KAT8 15
35089724 10.1021/acs.jmedchem.1c01542 Peroxisome proliferator-activated receptor alpha 5
21905729 10.1021/jf202386c Cydia pomonella 5
35089724 10.1021/acs.jmedchem.1c01542 Peroxisome proliferator-activated receptor gamma 4
33691794 10.1186/s13148-021-01037-1 A549 4
33829779 10.1021/acs.jmedchem.1c00048 HepG2 3
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase p300 3
33829779 10.1021/acs.jmedchem.1c00048 BV-2 3
25730130 10.1021/jm5019687 Histone acetyltransferase KAT2B 3
22789707 10.1016/j.bmc.2012.06.019 Probable linoleate 9S-lipoxygenase 5 3
35427739 10.1016/j.bmcl.2022.128732 Replicase polyprotein 1ab 2
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase KAT2B 2
22789707 10.1016/j.bmc.2012.06.019 Seed linoleate 13S-lipoxygenase-1 2
35089724 10.1021/acs.jmedchem.1c01542 Peroxisome proliferator-activated receptor delta 2
8158169 10.1021/np50103a002 Cutibacterium acnes 2
28686912 10.1016/j.ejmech.2017.06.037 Histone acetyltransferase p300 2
38967785 10.1021/acs.jmedchem.4c00384 Replicase polyprotein 1ab 2
24231650 10.1016/j.bmc.2013.10.015 Polyunsaturated fatty acid 5-lipoxygenase 1
24231650 10.1016/j.bmc.2013.10.015 Prostaglandin G/H synthase 2 1
- 10.1021/np50114a025 Seed linoleate 13S-lipoxygenase-1 1

Data from ChEMBL 36 via Core Engine