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Compound Detail

CHEMBL516541

3,4-O-TRANS-CAFFEOYLQUINIC ACID METHYL ESTER
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COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516541
Name 3,4-O-TRANS-CAFFEOYLQUINIC ACID METHYL ESTER
Phase Preclinical
Structure Type MOL
InChI Key PKJBSZTYNDRXEQ-GMGOHGFSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

530.5
MW (Da)
1.12
ALogP
12
HBA
6
HBD
200.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H26O12
MW 530.48
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 1.58

Activity Summary

IC50 2 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16200.0 1
BV-2
CHEMBL614781
 IC50 4.7 4.7 20150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16200.0 nM 4.79 Inhibition of collagenase type 5 15921434
BV-2 IC50 = 20150.0 nM 4.7 Anti-neuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS... 23462643

Literature References

PubMed DOI Target Context # Activities
23462643 10.1016/j.bmcl.2013.01.115 BV-2 2
15921434 10.1021/np0500631 Unchecked 1

Data from ChEMBL 36 via Core Engine