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Compound Detail

CHEMBL4216686

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COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216686
Phase Preclinical
Structure Type MOL
InChI Key WQCJOKYOIJVEFN-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
2.47
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O5
MW 286.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.55

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.4 4.4 39800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 39800.0 nM 4.4 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