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Compound Detail

CHEMBL2397182

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COc1cc(CCC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397182
Phase Preclinical
Structure Type MOL
InChI Key NCHPEAFMEVMOBI-WEVVVXLNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.47
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O7
MW 398.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.91

Activity Summary

IC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 5500.0 nM 5.26 Antineuroinflammatory activity in mouse BV2 cells assessed as reduction of LPS-i... 23726032

Literature References

PubMed DOI Target Context # Activities
23726032 10.1016/j.bmcl.2013.05.016 BV-2 2
23726032 10.1016/j.bmcl.2013.05.016 PC-12 1
23726032 10.1016/j.bmcl.2013.05.016 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine