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Compound Detail

CHEMBL4214344

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COc1cc(O)c([C@@H]2COc3cc(O)ccc3C2=O)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214344
Phase Preclinical
Structure Type MOL
InChI Key CUHWFIACEPFJDU-NSHDSACASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
2.48
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.88
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 C18H18O7
MW 346.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.45

Activity Summary

IC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.45 4.45 35800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 35800.0 nM 4.45 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