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Compound Detail

CHEMBL2235195

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COc1cc(/C=C2\CCC/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)ccc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2235195
Phase Preclinical
Structure Type MOL
InChI Key WROJUEGTSKCTGN-ZIOPAAQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.77
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26O7
MW 450.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.02

Activity Summary

IC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.88 4.88 13270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 13270.0 nM 4.88 Anti-inflammatory activity in Mus musculus (mouse) RAW264.7 cells assessed as in... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-010-9521-0 NON-PROTEIN TARGET 1
- 10.1007/s00044-010-9521-0 RAW264.7 1

Data from ChEMBL 36 via Core Engine