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Compound Detail

CHEMBL4217826

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CNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217826
Phase Preclinical
Structure Type MOL
InChI Key FYJOSILIUWNOBY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.46
ALogP
8
HBA
3
HBD
109.6
PSA (Ų)
0.37
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 C23H17N3O5S
MW 447.47
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness 0.06

Activity Summary

IC50 1 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 9.28 9.28 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.52 nM 9.28 Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in E... 30148362

Literature References

PubMed DOI Target Context # Activities
30148362 10.1021/acs.jmedchem.8b01209 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine