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Compound Detail

CHEMBL336050

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CCCCN1CC(=O)N2C(c3ccc(C#N)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336050
Phase Preclinical
Structure Type MOL
InChI Key KWMPCMZYDQVAOH-CILPGNKCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.52
ALogP
3
HBA
1
HBD
80.2
PSA (Ų)
0.71
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 C25H24N4O2
MW 412.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL3478
 IC50 6.12 6.12 758.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 758.0 nM 6.12 In vitro inhibitory activity against bovine phosphodiesterase 5 14521415

Literature References

PubMed DOI Target Context # Activities
14521415 10.1021/jm0300577 cGMP-specific 3',5'-cyclic phosphodiesterase 1
14521415 10.1021/jm0300577 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine