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Compound Detail

CHEMBL2440142

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CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3cncnc3)ncc2C(N)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440142
Phase Preclinical
Structure Type MOL
InChI Key DNKPXGRUCUIEIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.48
ALogP
7
HBA
3
HBD
135.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7O2
MW 419.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 110.0 nM 6.96 Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins 24094436

Literature References

PubMed DOI Target Context # Activities
24094436 10.1016/j.bmc.2013.09.013 Splenocyte 1
24094436 10.1016/j.bmc.2013.09.013 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine