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Compound Detail

CHEMBL398254

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COc1ccc(-c2nc(C=O)c(C)o2)c2ccc(C(F)(F)F)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398254
Phase Preclinical
Structure Type MOL
InChI Key IMKSKHIWCRHHID-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
4.04
ALogP
5
HBA
0
HBD
65.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11F3N2O3
MW 336.27
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 310.0 nM 6.51 Inhibition of PDE4B 17683932

Literature References

PubMed DOI Target Context # Activities
17683932 10.1016/j.bmcl.2007.06.092 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine