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Compound Detail

CHEMBL3968633

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CCCCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3968633
Phase Preclinical
Structure Type MOL
InChI Key KSRAXZWBVIDYKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.62
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30O7
MW 418.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.76

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 1/2
CHEMBL3885644
 IC50 6.0 6.0 1010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 1/2 IC50 = 1010.0 nM 6.0 Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of ... -

Data from ChEMBL 36 via Core Engine