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Compound Detail

CHEMBL88329

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Cn1c(=O)c2c(nc(C(F)(F)F)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88329
Phase Preclinical
Structure Type MOL
InChI Key GAQUXLIKHSGSGP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

262.2
MW (Da)
-0.01
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H9F3N4O2
MW 262.19
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.29

Activity Summary

Ki 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 29000.0 nM 4.54 Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]C... 8410976

Literature References

PubMed DOI Target Context # Activities
8410976 10.1021/jm00070a007 Adenosine receptor A1 1
8410976 10.1021/jm00070a007 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine