Compound Detail
CHEMBL337001
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Basic Information
| ChEMBL ID | CHEMBL337001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYOGTVLYVWFFPC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
222.2
MW (Da)
0.32
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.88
EC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 4.88 | 4.88 | 13200.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 4.39 | 4.39 | 40400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | EC50 | = | 8300.0 | nM | 5.08 | Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c... | 1331453 |
| Phosphodiesterase 4 | Ki | = | 13200.0 | nM | 4.88 | Inhibitory activity against c-AMP phosphodiesterase in guinea pig tracheal muscl... | 1331453 |
| Adenosine receptor A1 | Ki | = | 40400.0 | nM | 4.39 | Affinity against adenosine A1 receptor in the brain membranes by the displacemen... | 1331453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331453 | 10.1021/jm00100a008 | Adenosine receptor A1 | 2 |
| 1331453 | 10.1021/jm00100a008 | Adenosine receptor A2a | 1 |
| 1331453 | 10.1021/jm00100a008 | Unchecked | 1 |
| 1331453 | 10.1021/jm00100a008 | Phosphodiesterase 4 | 1 |
Data from ChEMBL 36 via Core Engine