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Compound Detail

CHEMBL27222

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COc1ccc([C@]2(C#N)C[C@H]3C[C@H](C(=O)O)C[C@H]3C2)cc1OC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27222
Phase Preclinical
Structure Type MOL
InChI Key KLQIHSRSOJJAMH-YUZJZSIESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
4.30
ALogP
4
HBA
1
HBD
79.5
PSA (Ų)
0.84
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 C22H27NO4
MW 369.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.34

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 150.0 nM 6.82 Inhibition of PDE4 from U937 monocytic cells 14980691

Literature References

PubMed DOI Target Context # Activities
14980691 10.1016/j.bmcl.2003.12.018 Phosphodiesterase 4 1
14980691 10.1016/j.bmcl.2003.12.018 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine