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Compound Detail

CHEMBL489592

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CCn1c(=O)c2c(nc(/C=C/C=C/c3ccccc3)n2C)n(CC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489592
Phase Preclinical
Structure Type MOL
InChI Key YVUPXNWHFJVQDX-UTLPMFLDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.66
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.66
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 -0.61

Activity Summary

Ki 1 meas. best 8.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 8.56 8.56 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 2.74 nM 8.56 Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scint... 18723354

Literature References

PubMed DOI Target Context # Activities
18723354 10.1016/j.bmc.2008.07.088 Unchecked 1
18723354 10.1016/j.bmc.2008.07.088 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine