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

CHEMBL317157

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
O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)o3)nn12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317157
Phase Preclinical
Structure Type MOL
InChI Key NKVPLKHIGQJTFT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

468.7
MW (Da)
5.21
ALogP
6
HBA
1
HBD
85.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11BrClN5O2
MW 468.70
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.92

Activity Summary

Ki 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.07 6.07 856.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 856.0 nM 6.07 In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [1... 8863790

Literature References

PubMed DOI Target Context # Activities
8863790 10.1021/jm960482i Adenosine receptor A1 1
8863790 10.1021/jm960482i Adenosine receptor A2a 1
8863790 10.1021/jm960482i Adenosine receptor A3 1
9667972 10.1021/jm980094b Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine