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Compound Detail

CHEMBL2398580

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COc1cc(CC[C@H]2C[C@@H](O)C[C@@H](c3ccc(O)c(OC)c3)O2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2398580
Phase Preclinical
Structure Type MOL
InChI Key JVJOETZYMWSWLO-GJYPPUQNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.33
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.72
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 C21H26O6
MW 374.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.37

Activity Summary

IC50 1 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.02 4.02 95070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 95070.0 nM 4.02 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 23707257

Literature References

PubMed DOI Target Context # Activities
23707257 10.1016/j.bmcl.2013.04.073 BV-2 2

Data from ChEMBL 36 via Core Engine