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Compound Detail

CHEMBL4287523

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Cc1ccsc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)CC(=O)N12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287523
Phase Preclinical
Structure Type MOL
InChI Key POJXWUVSAINFTF-QAPCUYQASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
2.85
ALogP
3
HBA
1
HBD
56.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O2S
MW 365.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.3 7.3 50.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 50.2 nM 7.3 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