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

CHEMBL401321

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
CC(=O)Nc1cc(-n2cccn2)nc(-c2ccco2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401321
Phase Preclinical
Structure Type MOL
InChI Key YBZHQFAVAQZLFB-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
1.88
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.78
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 C13H11N5O2
MW 269.26
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.70

Activity Summary

Ki 9 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 9.22 9.22 0.6 4
Adenosine receptor A1
CHEMBL226
 Ki 8.04 8.03 9.2 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 0.6 nM 9.22 Binding affinity at adenosine A2A receptor 18329269
Adenosine receptor A2a Ki = 0.6 nM 9.22 Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... 18835161
Adenosine receptor A2a Ki = 0.6 nM 9.22 Binding affinity to human adenosine A2A receptor 18947224
Adenosine receptor A2a Ki = 0.6 nM 9.22 Inhibition of human recombinant adenosine receptor A2a 24164628
Adenosine receptor A1 Ki = 9.2 nM 8.04 Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... 18189346
Adenosine receptor A1 Ki = 9.2 nM 8.04 Binding affinity at adenosine A1 receptor 18329269
Adenosine receptor A1 Ki = 9.2 nM 8.04 Displacement of [3H]DPCPX form human adenosine A1 receptor expressed in HEK293 c... 18835161
Adenosine receptor A1 Ki = 9.2 nM 8.04 Binding affinity to human adenosine A1 receptor 18947224
Adenosine receptor A1 Ki = 10.2 nM 7.99 Inhibition of human recombinant adenosine A1 receptor 24164628

Literature References

PubMed DOI Target Context # Activities
18189346 10.1021/jm070623o Adenosine receptor A2a 1
18189346 10.1021/jm070623o Adenosine receptor A1 1
18189346 10.1021/jm070623o Unchecked 1
18329269 10.1016/j.bmcl.2008.02.032 Adenosine receptor A2a 1
18329269 10.1016/j.bmcl.2008.02.032 Adenosine receptor A1 1
18329269 10.1016/j.bmcl.2008.02.032 Unchecked 1
18835161 10.1016/j.bmcl.2008.09.048 Adenosine receptor A2a 1
18835161 10.1016/j.bmcl.2008.09.048 Adenosine receptor A1 1
18947224 10.1021/jm800851u Adenosine receptor A1 1
18947224 10.1021/jm800851u Adenosine receptor A2a 1
24164628 10.1021/jm4011669 Unchecked 1
24164628 10.1021/jm4011669 Adenosine receptor A2b 1
24164628 10.1021/jm4011669 Adenosine receptor A2a 1
24164628 10.1021/jm4011669 Adenosine receptor A1 1
24164628 10.1021/jm4011669 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine