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

CHEMBL1095455

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
CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNC(=O)C3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095455
Phase Preclinical
Structure Type MOL
InChI Key KGOFUSVXUVEEPT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
1.44
ALogP
10
HBA
2
HBD
123.0
PSA (Ų)
0.48
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 C19H22F3N9O2
MW 465.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.53 8.53 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 2.96 nM 8.53 Inhibition of PDE5 20400309

Literature References

PubMed DOI Target Context # Activities
20400309 10.1016/j.bmcl.2010.03.106 Unchecked 2
20400309 10.1016/j.bmcl.2010.03.106 cGMP-specific 3',5'-cyclic phosphodiesterase 1
20400309 10.1016/j.bmcl.2010.03.106 Liver microsomes 1

Data from ChEMBL 36 via Core Engine