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Compound Detail

CHEMBL4202559

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CC(C)=CCOc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202559
Phase Preclinical
Structure Type MOL
InChI Key FNMKZDDKPDBYJM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
4.53
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H18O5
MW 350.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.76

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.33 4.33 46600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 46600.0 nM 4.33 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
28665590 10.1021/acs.jnatprod.7b00255 Unchecked 1
28665590 10.1021/acs.jnatprod.7b00255 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine