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Compound Detail

CHEMBL3314706

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COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314706
Phase Preclinical
Structure Type MOL
InChI Key HOPYPXDRQYCVEL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
5.60
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.43
QED
1
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 C26H28O6
MW 436.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 1.84

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.06 4.92 8800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 8800.0 nM 5.06 Inhibition of LPS-induced IL-1beta production in mouse RAW264.7 cells after 24 h... 24963714
RAW264.7 IC50 = 16800.0 nM 4.78 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 24 hrs by ... 24963714

Literature References

PubMed DOI Target Context # Activities
24963714 10.1021/np400831p RAW264.7 4

Data from ChEMBL 36 via Core Engine