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Compound Detail

CHEMBL4205528

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COc1cc(O)c2c(=O)c(-c3cc(OC)c(O)c(O)c3CC=C(C)C)coc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205528
Phase Preclinical
Structure Type MOL
InChI Key UMQLLHOPLUCXGJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
4.10
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H22O7
MW 398.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.78

Activity Summary

IC50 1 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 16500.0 nM 4.78 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 29482940

Literature References

PubMed DOI Target Context # Activities
29482940 10.1016/j.bmcl.2018.02.026 BV-2 2

Data from ChEMBL 36 via Core Engine