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Compound Detail

CHEMBL3314606

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CC1(C)Oc2cc3oc4ccc(O)cc4c(=O)c3c(O)c2CC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314606
Phase Preclinical
Structure Type MOL
InChI Key RRMPIEAXERVWKC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
2.43
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
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 2.34

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.8 4.8 15900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 15900.0 nM 4.8 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