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Compound Detail

CHEMBL3314605

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CC(C)=CCc1c(O)cc(O)c2oc3cc(O)cc(O)c3c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314605
Phase Preclinical
Structure Type MOL
InChI Key BRERQMIMCLBRCS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
3.28
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.42
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 C18H16O6
MW 328.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 2.30

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 6400.0 nM 5.19 Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN... 24960143

Literature References

PubMed DOI Target Context # Activities
24960143 10.1021/np5003498 HepG2 1
24960143 10.1021/np5003498 MCF7 1
24960143 10.1021/np5003498 MDA-MB-231 1
24960143 10.1021/np5003498 ADMET 1
24960143 10.1021/np5003498 RAW264.7 1

Data from ChEMBL 36 via Core Engine