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Compound Detail

CHEMBL2397179

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CC(=O)Oc1ccc(/C=C/C(=O)CCc2cccc(Cl)c2)cc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397179
Phase Preclinical
Structure Type MOL
InChI Key MBDJVHLTCCERMJ-JXMROGBWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.8
MW (Da)
4.41
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClO5
MW 386.83
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.28

Activity Summary

IC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.08 5.08 8300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 8300.0 nM 5.08 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