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Compound Detail

CHEMBL458931

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CCCCC(=O)c1ccc(OC(F)F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458931
Phase Preclinical
Structure Type MOL
InChI Key CYAGNRWQAXGUQG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
5.44
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31F2NO5
MW 427.49
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.66 5.66 2187.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 2200.0 nM 5.66 Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liq... 19049349
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 2187.76 nM 5.66 Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liq... 19049349

Literature References

PubMed DOI Target Context # Activities
19049349 10.1021/jm701635j 3',5'-cyclic-AMP phosphodiesterase 4D 2

Data from ChEMBL 36 via Core Engine