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Compound Detail

CHEMBL196930

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

Basic Information

ChEMBL ID CHEMBL196930
Phase Preclinical
Structure Type MOL
InChI Key JZSDTKDKNKBXAK-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
3.96
ALogP
5
HBA
0
HBD
53.7
PSA (Ų)
0.57
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 C23H22BrN5O
MW 464.37
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.84 6.84 145.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 145.0 nM 6.84 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