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Compound Detail

CHEMBL3098864

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COc1cc(C[C@@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098864
Phase Preclinical
Structure Type MOL
InChI Key ZITBJWXLODLDRH-VLIAUNLRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
1.80
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O7
MW 374.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.45

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774
CHEMBL614123
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774 IC50 = 14000.0 nM 4.85 Inhibition of LPS-stimulated mPGES1 expression in mouse J774 cells 29329790

Literature References

PubMed DOI Target Context # Activities
24360605 10.1016/j.bmcl.2013.12.006 Unchecked 1
29329790 10.1016/j.ejmech.2017.12.059 J774 1

Data from ChEMBL 36 via Core Engine