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Compound Detail

CHEMBL85230

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CSc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85230
Phase Preclinical
Structure Type MOL
InChI Key PUUFRVDJRLTUQM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.47
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.74
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 C17H20N4O2S
MW 344.44
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.27 5.27 5420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 5420.0 nM 5.27 Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5) 12182866

Literature References

PubMed DOI Target Context # Activities
12182866 10.1016/s0960-894x(02)00480-8 cGMP-specific 3',5'-cyclic phosphodiesterase 1
12182866 10.1016/s0960-894x(02)00480-8 Phosphodiesterase 6 1

Data from ChEMBL 36 via Core Engine