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Compound Detail

CHEMBL326068

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COc1ccc([C@H]2CC(=O)N(Cc3ccc(Br)cc3)C2)cc1OC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326068
Phase Preclinical
Structure Type MOL
InChI Key UBNAXKVAGIAFDG-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
5.30
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26BrNO3
MW 444.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 740.0 nM 6.13 Inhibition of partially-purified PDE 4 from human monocytes 8230117

Literature References

PubMed DOI Target Context # Activities
8230117 10.1021/jm00074a007 Phosphodiesterase 4 1

Data from ChEMBL 36 via Core Engine