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

CHEMBL371404

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
CCCn1c(=O)c2c(nc3n2CC(CC)=C3)n(Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371404
Phase Preclinical
Structure Type MOL
InChI Key VRCZHWKFFVQSEO-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.63
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O2
MW 350.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.99

Activity Summary

Ki 3 meas. best 8.46
IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.46 8.46 3.5 3
Adenosine receptor A3
CHEMBL256
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 3.5 nM 8.46 Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed i... 16000006
Adenosine receptor A3 Ki = 3.45 nM 8.46 Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed... 19006671
Adenosine receptor A3 Ki = 3.5 nM 8.46 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A3 IC50 = 18.0 nM 7.75 Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... 22468757

Literature References

PubMed DOI Target Context # Activities
22468757 10.1021/jm300087j Adenosine receptor A3 2
16000006 10.1021/jm058008c Adenosine receptor A1 1
16000006 10.1021/jm058008c Adenosine receptor A2a 1
16000006 10.1021/jm058008c Adenosine receptor A2b 1
16000006 10.1021/jm058008c Adenosine receptor A3 1
16000006 10.1021/jm058008c Adenosine receptors; A1 & A3 1
16000006 10.1021/jm058008c Adenosine receptors; A2a & A3 1
16000006 10.1021/jm058008c Adenosine receptors; A2b & A3 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A1 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A2a 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A2b 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A3 1
22468757 10.1021/jm300087j Adenosine receptor A2a 1
22468757 10.1021/jm300087j Adenosine receptor A1 1
22468757 10.1021/jm300087j Unchecked 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine