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Compound Detail

CHEMBL278386

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COc1ccc(-c2ccc(C(=O)O)cc2)cc1O[C@@H]1CC2CCC1C2

Basic Information

ChEMBL ID CHEMBL278386
Phase Preclinical
Structure Type MOL
InChI Key WONHLGXBIZZDTI-GFEPPQMASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.63
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O4
MW 338.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.29

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2111373
IC50 8.52 8.52 3.0 1
Phosphodiesterase 4
CHEMBL2093863
IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 3.0 nM 8.52 Displacement of [3H]rolipram from mouse brain homogenates 8568798
Phosphodiesterase 4 IC50 = 110.0 nM 6.96 Inhibition of Phosphodiesterase 4 8568798

Literature References

PubMed DOI Target Context # Activities
8568798 10.1021/jm9505066 Phosphodiesterase 4 2

Data from ChEMBL 36 via Core Engine