Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3940598

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2cc(C(=O)Nc3ccccc3C)cc(O)c(=O)c2c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3940598
Phase Preclinical
Structure Type MOL
InChI Key QBMMZLJXOSSTMQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.89
ALogP
6
HBA
4
HBD
116.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO6
MW 367.36
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 1/2
CHEMBL3885644
 IC50 5.87 5.87 1360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 1/2 IC50 = 1360.0 nM 5.87 Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of ... -

Data from ChEMBL 36 via Core Engine