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Compound Detail

CHEMBL4208249

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CCc1ccc([C@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208249
Phase Preclinical
Structure Type MOL
InChI Key RNHNQORGLGCJLQ-DEOSSOPVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.65
ALogP
6
HBA
1
HBD
87.9
PSA (Ų)
0.44
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 C26H21N5O2
MW 435.49
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.71

Activity Summary

IC50 2 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 9.01 9.01 1.0 1
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'
CHEMBL3977
 IC50 8.42 8.42 3.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.97 nM 9.01 Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalyt... 29505934
Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' IC50 = 3.8 nM 8.42 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