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Compound Detail

CHEMBL414842

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CCCc1nc(CC)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414842
Phase Preclinical
Structure Type MOL
InChI Key ZLOXKBYVNBOBAO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
2.35
ALogP
9
HBA
1
HBD
113.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N6O4S
MW 488.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 8.0 nM 8.1 Inhibition of phosphodiesterase 5 15993055

Literature References

PubMed DOI Target Context # Activities
15993055 10.1016/j.bmcl.2005.05.090 Phosphodiesterase 1 1
15993055 10.1016/j.bmcl.2005.05.090 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine