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Compound Detail

CHEMBL435502

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CCN1C(=O)c2nc(Cl)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435502
Phase Preclinical
Structure Type MOL
InChI Key BMHSVAISHUJTSU-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
3.85
ALogP
5
HBA
0
HBD
53.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22ClN5O
MW 419.92
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 60.0 nM 7.22 Inhibition of human phosphodiesterase 5 15837326

Literature References

PubMed DOI Target Context # Activities
15837326 10.1016/j.bmcl.2005.02.083 cGMP-specific 3',5'-cyclic phosphodiesterase 1
15837326 10.1016/j.bmcl.2005.02.083 Phosphodiesterases; PDE5 & PDE6 1

Data from ChEMBL 36 via Core Engine