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Compound Detail

CHEMBL2171429

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COc1cc(-c2cn[nH]c2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171429
Phase Preclinical
Structure Type MOL
InChI Key CVMLZSHFQUWUDA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.00
ALogP
6
HBA
2
HBD
101.5
PSA (Ų)
0.54
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 C22H24N6O2
MW 404.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

IC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 45.0 nM 7.35 Inhibition of cloned human recombinant PDE7A assessed as [3H]cAMP hydrolysis by ... 22944118

Literature References

PubMed DOI Target Context # Activities
22944118 10.1016/j.bmcl.2012.07.077 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1

Data from ChEMBL 36 via Core Engine