Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4205338

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCc1ccc([C@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205338
Phase Preclinical
Structure Type MOL
InChI Key IFMLEMDUMAPODC-DEOSSOPVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
5.11
ALogP
6
HBA
1
HBD
74.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N5OS
MW 451.56
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.57 7.57 26.9 1
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 7.47 7.47 34.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 26.9 nM 7.57 Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalyt... 29505934
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' IC50 = 34.1 nM 7.47 Inhibition of N-terminal GST-tagged full length recombinant human PDE6C expresse... 29505934

Literature References

PubMed DOI Target Context # Activities
29505934 10.1016/j.ejmech.2018.02.039 Unchecked 6
29505934 10.1016/j.ejmech.2018.02.039 3',5'-cyclic-AMP phosphodiesterase 4A 1
29505934 10.1016/j.ejmech.2018.02.039 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 1
29505934 10.1016/j.ejmech.2018.02.039 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
29505934 10.1016/j.ejmech.2018.02.039 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
29505934 10.1016/j.ejmech.2018.02.039 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
29505934 10.1016/j.ejmech.2018.02.039 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
29505934 10.1016/j.ejmech.2018.02.039 Thoracic aorta 1
29505934 10.1016/j.ejmech.2018.02.039 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine