Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2414313

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCOc1ccc(S(=O)(=O)NCCN(CC)CC)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2414313
Phase Preclinical
Structure Type MOL
InChI Key YKIMYROBNZZIQH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

529.5
MW (Da)
3.73
ALogP
6
HBA
2
HBD
104.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33BrN4O4S
MW 529.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.02 8.02 9.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 9.6 nM 8.02 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