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Compound Detail

CHEMBL4172885

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COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(CC=C(C)C)c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172885
Phase Preclinical
Structure Type MOL
InChI Key HYAKGEDIQGALEN-XYOKQWHBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
4.52
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H24O5
MW 368.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.40

Activity Summary

IC50 1 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.24 4.24 57690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 57690.0 nM 4.24 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 29154541

Literature References

PubMed DOI Target Context # Activities
29154541 10.1021/acs.jnatprod.6b00921 BV-2 2

Data from ChEMBL 36 via Core Engine