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Compound Detail

CHEMBL377850

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COc1cccc(Cn2nc(C)c3c(nc(C)n4nc(-c5ccccc5)cc34)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377850
Phase Preclinical
Structure Type MOL
InChI Key DMBDPWSLQQLBSM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.78
ALogP
7
HBA
0
HBD
74.3
PSA (Ų)
0.45
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 C24H21N5O2
MW 411.47
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.63

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 100.0 nM 7.0 Inhibition of PDE5 16913726

Literature References

PubMed DOI Target Context # Activities
16913726 10.1021/jm060265+ Phosphodiesterase 6 1
16913726 10.1021/jm060265+ cGMP-specific 3',5'-cyclic phosphodiesterase 1
16913726 10.1021/jm060265+ Unchecked 1

Data from ChEMBL 36 via Core Engine