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Compound Detail

CHEMBL4288548

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CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N23)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288548
Phase Preclinical
Structure Type MOL
InChI Key VKKJMPZSQBNIOL-LPHOPBHVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.62
ALogP
3
HBA
1
HBD
69.5
PSA (Ų)
0.72
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 C21H21N3O3
MW 363.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.09 7.09 81.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 81.2 nM 7.09 Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... 30245400

Literature References

PubMed DOI Target Context # Activities
30245400 10.1016/j.ejmech.2018.09.028 cGMP-specific 3',5'-cyclic phosphodiesterase 2

Data from ChEMBL 36 via Core Engine