Compound Detail
CHEMBL177386
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Basic Information
| ChEMBL ID | CHEMBL177386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOKIATHOELUTRB-LLVKDONJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.3
MW (Da)
3.14
ALogP
10
HBA
2
HBD
123.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 7.66 | 7.44 | 22.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 22.0 | nM | 7.66 | Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissu... | 15771443 |
| Adenosine receptor A2a | Ki | = | 60.0 | nM | 7.22 | Binding affinity against Adenosine A2a receptor from rat brain tissue was determ... | 15341933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771443 | 10.1021/jm0498396 | Adenosine receptor A2a | 1 |
| 15771443 | 10.1021/jm0498396 | Adenosine receptor A1 | 1 |
| 15341933 | 10.1016/j.bmcl.2004.07.047 | Adenosine receptor A2a | 1 |
| 15341933 | 10.1016/j.bmcl.2004.07.047 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine