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Compound Detail

CHEMBL283242

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CCN1C(=O)c2c(ncn2Cc2ccc(O)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283242
Phase Preclinical
Structure Type MOL
InChI Key CIBGEYCEURYYQL-KGLIPLIRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.3
MW (Da)
2.97
ALogP
6
HBA
1
HBD
74.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20BrN5O2
MW 430.31
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 6.3 nM 8.2 Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme 14980684

Literature References

PubMed DOI Target Context # Activities
14980684 10.1016/j.bmcl.2003.12.027 cGMP-specific 3',5'-cyclic phosphodiesterase 1
14980684 10.1016/j.bmcl.2003.12.027 Phosphodiesterases; PDE5 & PDE6 1

Data from ChEMBL 36 via Core Engine