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Compound Detail

CHEMBL422219

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COc1ccc(-c2ccc(C(=O)O)cc2)cc1OCCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422219
Phase Preclinical
Structure Type MOL
InChI Key PXTIJJMIHNFXAA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
5.46
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24O4
MW 376.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.52 6.52 300.0 1
Phosphodiesterase 4
CHEMBL2111373
 IC50 6.49 6.49 323.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 300.0 nM 6.52 Inhibition of Phosphodiesterase 4 8568798
Phosphodiesterase 4 IC50 = 323.0 nM 6.49 Displacement of [3H]rolipram from mouse brain homogenates 8568798

Literature References

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

Data from ChEMBL 36 via Core Engine