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Compound Detail

CHEMBL27764

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COc1ccc([C@]2(C#N)C[C@H]3C[C@@H](C(=O)NO)C[C@H]3C2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27764
Phase Preclinical
Structure Type MOL
InChI Key FRZCXGDYYXKYJH-TZTHQDNISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
2.41
ALogP
5
HBA
2
HBD
91.6
PSA (Ų)
0.65
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 C18H22N2O4
MW 330.38
Aromatic Rings 1
Heavy Atoms 24

Activity Summary

IC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 4
CHEMBL2093863
 IC50 7.21 7.21 62.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 4 IC50 = 62.0 nM 7.21 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