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Compound Detail

CHEMBL2414302

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CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C)c(Br)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2414302
Phase Preclinical
Structure Type MOL
InChI Key YVYYGXVJOWRIKJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

485.4
MW (Da)
2.23
ALogP
6
HBA
1
HBD
95.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25BrN4O4S
MW 485.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 7.32 7.32 48.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 48.0 nM 7.32 Inhibition of PDE5 (unknown origin) 23867165

Literature References

PubMed DOI Target Context # Activities
23867165 10.1016/j.bmcl.2013.06.062 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine