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

CHEMBL135163

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
Cc1c(C)n([C@H](C)Cc2ccccc2)c2nc(-c3ccccc3)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135163
Phase Preclinical
Structure Type MOL
InChI Key NSOKVAJTIHTIMN-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
5.10
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4
MW 356.47
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

Ki 1 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.33 8.33 4.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 4.7 nM 8.33 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138

Literature References

PubMed DOI Target Context # Activities
1738138 10.1021/jm00081a001 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine A2 receptor 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine