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Compound Detail

CHEMBL371451

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Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3cccnc3)n3nc(-c4ccccc4)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371451
Phase Preclinical
Structure Type MOL
InChI Key JGQGUJRIYPZSQS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.52
ALogP
7
HBA
0
HBD
78.0
PSA (Ų)
0.40
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 C27H20N6O
MW 444.50
Aromatic Rings 6
Heavy Atoms 34
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 180.0 nM 6.75 Inhibition of human Phosphodiesterase 5 (n=2-3) 15837329

Literature References

PubMed DOI Target Context # Activities
15837329 10.1016/j.bmcl.2005.02.090 cGMP-specific 3',5'-cyclic phosphodiesterase 1
15837329 10.1016/j.bmcl.2005.02.090 Phosphodiesterase 6 1

Data from ChEMBL 36 via Core Engine