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

CHEMBL179109

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
CCOC(=O)c1nc2c(=O)n(C)c3ccccc3n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179109
Phase Preclinical
Structure Type MOL
InChI Key ROQQFZVFUZKDNJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
0.76
ALogP
7
HBA
0
HBD
78.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N4O3
MW 272.26
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.33

Activity Summary

Ki 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 820.0 nM 6.09 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 16335918

Literature References

PubMed DOI Target Context # Activities
16335918 10.1021/jm0504149 Adenosine receptor A1 1
16335918 10.1021/jm0504149 Adenosine receptor A2a 1
16335918 10.1021/jm0504149 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine