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Compound Detail

CHEMBL1163431

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CC(C)COc1cccc2occ(CO)c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1163431
Phase Preclinical
Structure Type MOL
InChI Key RRBIJGISVJOUEV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.32
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16O4
MW 248.28
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.54

Activity Summary

IC50 1 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.67 4.67 21600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 21600.0 nM 4.67 Antiinflammatory activity against mouse Y16 cells assessed as inhibition of IL5 ... 20226573

Literature References

PubMed DOI Target Context # Activities
20226573 10.1016/j.ejmech.2010.02.041 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine