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Compound Detail

CHEMBL138080

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C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CCCO)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138080
Phase Preclinical
Structure Type MOL
InChI Key DPSACRPAGXGNKE-CMDGGOBGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.3
MW (Da)
1.85
ALogP
7
HBA
1
HBD
82.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19BrN4O3
MW 443.30
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.12

Activity Summary

Ki 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 7.89 7.89 13.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.2 6.2 625.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 13.0 nM 7.89 Binding affinity against adenosine A2A receptor of rat brain striatal membranes ... 10669571
Adenosine receptor A1 Ki = 625.0 nM 6.2 Binding affinity against adenosine A1 receptor of rat brain cortical membranes u... 10669571

Literature References

PubMed DOI Target Context # Activities
10669571 10.1021/jm9911480 Adenosine receptor A1 1
10669571 10.1021/jm9911480 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine