Compound Detail
CHEMBL29461
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Basic Information
| ChEMBL ID | CHEMBL29461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFNNYUQABZOSEQ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
0.48
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.77
EC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 4.93 | 4.93 | 11800.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 4.56 | 4.56 | 27300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 1600.0 | nM | 5.8 | Effective concentration required in vitro for tracheal muscle (from male Hartley... | 8496906 |
| Adenosine receptor A1 | Ki | = | 1700.0 | nM | 5.77 | Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX ... | 8496906 |
| Adenosine A2 receptor | Ki | = | 11800.0 | nM | 4.93 | Binding affinity against adenosine A2 receptor of striatal membrane using [3H]CG... | 8496906 |
| Phosphodiesterase 4 | Ki | = | 27300.0 | nM | 4.56 | Inhibition of cyclic AMP-phosphodiesterase ( PDE) in the supernatant of tracheal... | 8496906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8496906 | 10.1021/jm00062a010 | Cavia porcellus | 2 |
| 8496906 | 10.1021/jm00062a010 | NON-PROTEIN TARGET | 1 |
| 8496906 | 10.1021/jm00062a010 | Phosphodiesterase 4 | 1 |
| 8496906 | 10.1021/jm00062a010 | Adenosine receptor A1 | 1 |
| 8496906 | 10.1021/jm00062a010 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine