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Compound Detail

CHEMBL5568775

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CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2cc3c(cc2O)OCO3)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568775
Phase Preclinical
Structure Type MOL
InChI Key ABNOZQZNUIUZET-QPJJXVBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.94
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O6
MW 368.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.32

Activity Summary

IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 5900.0 nM 5.23 Anti-inflammatory activity in mouse BV-2 cells assessed as reduction in LPS-indu... 37683361

Literature References

PubMed DOI Target Context # Activities
37683361 10.1016/j.ejmech.2023.115791 BV-2 1

Data from ChEMBL 36 via Core Engine