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Compound Detail

CHEMBL2346808

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O=C(/C=C/C=C/c1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2346808
Phase Preclinical
Structure Type MOL
InChI Key VJJPCEDEDJXHHK-ZPUQHVIOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.28
ALogP
5
HBA
4
HBD
98.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18O5
MW 326.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.14

Activity Summary

IC50 3 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.11 5.11 7840.0 1
RAW264.7
CHEMBL612557
 IC50 5.07 4.755 8600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 7840.0 nM 5.11 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 23707257
RAW264.7 IC50 = 8600.0 nM 5.07 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 33422907
RAW264.7 IC50 = 36400.0 nM 4.44 Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell viabilit... 33422907

Literature References

PubMed DOI Target Context # Activities
23465614 10.1016/j.bmcl.2013.01.127 3T3-L1 3
23707257 10.1016/j.bmcl.2013.04.073 BV-2 2
33422907 10.1016/j.bmc.2020.115971 RAW264.7 2

Data from ChEMBL 36 via Core Engine