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Compound Detail

CHEMBL377172

3,4,5-TRIMETHOXYBENZOIC ACID
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COc1cc(C(=O)O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377172
Name 3,4,5-TRIMETHOXYBENZOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key SJSOFNCYXJUNBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

212.2
MW (Da)
1.41
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H12O5
MW 212.20
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.33

Activity Summary

IC50 1 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 2
CHEMBL1075106
 IC50 4.27 4.27 53800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 2 IC50 = 53800.0 nM 4.27 Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced... 31255924

Literature References

PubMed DOI Target Context # Activities
21780738 10.1021/jf201611b Heterodera zeae 25
34410127 10.1021/acs.jmedchem.1c00112 Calvarial osteoblast 2
16713262 10.1016/j.bmcl.2006.04.096 Radical scavenging activity 2
19232493 10.1016/j.bmcl.2009.01.061 Nannizzia gypsea 1
37918435 10.1021/acs.jmedchem.3c01467 Nuclear receptor subfamily 4immunitygroup A member 1 1
31255924 10.1016/j.ejmech.2019.06.059 Toll-like receptor 2 1
- 10.1007/s00044-010-9461-8 Unchecked 1
19232493 10.1016/j.bmcl.2009.01.061 Trichophyton mentagrophytes 1
19232493 10.1016/j.bmcl.2009.01.061 Trichophyton rubrum 1
19232493 10.1016/j.bmcl.2009.01.061 Epidermophyton floccosum 1
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus niger 1
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus flavus 1
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus fumigatus 1
19232493 10.1016/j.bmcl.2009.01.061 Cryptococcus neoformans 1
19232493 10.1016/j.bmcl.2009.01.061 Saccharomyces cerevisiae 1
19232493 10.1016/j.bmcl.2009.01.061 Candida tropicalis 1
19232493 10.1016/j.bmcl.2009.01.061 Candida albicans 1

Data from ChEMBL 36 via Core Engine