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Compound Detail

CHEMBL196830

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CCC(CC)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196830
Phase Preclinical
Structure Type MOL
InChI Key AJVZZYHKOLMQRM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
5.37
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N5O
MW 437.55
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.17 7.17 67.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 67.0 nM 7.17 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