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

CHEMBL382494

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
Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382494
Phase Preclinical
Structure Type MOL
InChI Key GKMOVBXNXJHZPK-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.77
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N5O
MW 381.44
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.57

Activity Summary

IC50 3 meas. best 6.8
Ki 1 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 6.8 6.8 160.0 3
Adenosine receptor A1
CHEMBL226
 Ki 5.49 5.49 3250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 160.0 nM 6.8 Inhibition of human Phosphodiesterase 5 (n=2-3) 15837329
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 160.0 nM 6.8 Inhibition of PDE5 16913726
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 160.0 nM 6.8 Inhibition of human platelets PDE5 20937560
Adenosine receptor A1 Ki = 3250.0 nM 5.49 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 c... 20937560

Literature References

PubMed DOI Target Context # Activities
15837329 10.1016/j.bmcl.2005.02.090 cGMP-specific 3',5'-cyclic phosphodiesterase 1
15837329 10.1016/j.bmcl.2005.02.090 Phosphodiesterase 6 1
16913726 10.1021/jm060265+ Phosphodiesterase 6 1
16913726 10.1021/jm060265+ cGMP-specific 3',5'-cyclic phosphodiesterase 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A1 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A3 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A2b 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A2a 1
20937560 10.1016/j.bmc.2010.09.043 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine