Compound Detail
CHEMBL174628
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Basic Information
| ChEMBL ID | CHEMBL174628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVMVEYXYKWDARP-CYBMUJFWSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
425.9
MW (Da)
2.49
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 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 8.4 | 8.2667 | 4.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 4.0 | nM | 8.4 | Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissu... | 15771443 |
| Adenosine receptor A2a | Ki | = | 4.0 | nM | 8.4 | Binding affinity against Adenosine A2a receptor from rat brain tissue was determ... | 15341933 |
| Adenosine receptor A2a | Ki | = | 10.0 | nM | 8.0 | Antagonist activity at rat adenosine A2A receptor | 35462165 |
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 |
| 15341933 | 10.1016/j.bmcl.2004.07.047 | Mus musculus | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Unchecked | 1 |
| 35462165 | 10.1016/j.ejmech.2022.114378 | Adenosine receptor A2a | 1 |
| 35462165 | 10.1016/j.ejmech.2022.114378 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine