Compound Detail
CHEMBL417654
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Basic Information
| ChEMBL ID | CHEMBL417654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHYGGYFMXYRIGJ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
222.2
MW (Da)
-0.16
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.05
EC50 1 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL2605 | Ki | 5.05 | 4.875 | 9000.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 4.97 | 4.97 | 10600.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 4.84 | 4.84 | 14500.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.62 | 4.62 | 24000.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 4.49 | 4.49 | 32400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 9000.0 | nM | 5.05 | Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation... | 3806581 |
| Adenosine receptor A2a | EC50 | = | 10600.0 | nM | 4.97 | Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c... | 1331453 |
| Adenosine receptor A1 | Ki | = | 14500.0 | nM | 4.84 | Affinity against adenosine A1 receptor in the brain membranes by the displacemen... | 1331453 |
| Adenosine receptor A2a | Ki | = | 20100.0 | nM | 4.7 | Affinity against adenosine A2 receptor in the brain membranes measured by the di... | 1331453 |
| Adenosine receptor A1 | Ki | = | 24000.0 | nM | 4.62 | Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep... | 3806581 |
| Phosphodiesterase 4 | Ki | = | 32400.0 | nM | 4.49 | Inhibitory activity against c-AMP phosphodiesterase in guinea pig tracheal muscl... | 1331453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331453 | 10.1021/jm00100a008 | Adenosine receptor A2a | 2 |
| 1331453 | 10.1021/jm00100a008 | Adenosine receptor A1 | 2 |
| 1331453 | 10.1021/jm00100a008 | Unchecked | 1 |
| 1331453 | 10.1021/jm00100a008 | Phosphodiesterase 4 | 1 |
| 3806581 | 10.1021/jm00157a035 | Adenosine receptor A1 | 1 |
| 3806581 | 10.1021/jm00157a035 | Adenosine receptor A2a | 1 |
| 3806581 | 10.1021/jm00157a035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine