Compound Detail
CHEMBL445098
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Basic Information
| ChEMBL ID | CHEMBL445098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAOJUQDGTDJXBZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL7359 |
| Active Moiety | CHEMBL7359 |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
257.3
MW (Da)
2.06
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.7
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Phosphodiesterase 1 CHEMBL2095150 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | Ki | 5.19 | 5.19 | 6500.0 | 1 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | Ki | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | Ki | = | 2000.0 | nM | 5.7 | Inhibition of Phosphodiesterase 4 | 9191951 |
| Phosphodiesterase 4 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of phosphodiesterase 4 at 1 uM cAMP | 9191951 |
| Phosphodiesterase 1 | Ki | = | 3700.0 | nM | 5.43 | Inhibition of calcium-calmodulin dependent Phosphodiesterase 1 | 9191951 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | Ki | = | 6500.0 | nM | 5.19 | Inhibition of Phosphodiesterase 5 | 9191951 |
| GABA-A receptor; anion channel | IC50 | = | 13000.0 | nM | 4.89 | Displacement of [3H]diazepam from rat brain GABA-A benzodiazepine receptor | 9191951 |
| Phosphodiesterase 3 | Ki | = | 35000.0 | nM | 4.46 | Inhibition of Phosphodiesterase 3 | 9191951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191951 | 10.1021/jm960827x | Phosphodiesterase 3 | 2 |
| 9191951 | 10.1021/jm960827x | Phosphodiesterase 4 | 2 |
| 9191951 | 10.1021/jm960827x | Phosphodiesterase 1 | 1 |
| 9191951 | 10.1021/jm960827x | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 9191951 | 10.1021/jm960827x | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 9191951 | 10.1021/jm960827x | GABA-A receptor; anion channel | 1 |
| 9191951 | 10.1021/jm960827x | Adenosine receptor A1 | 1 |
| 9191951 | 10.1021/jm960827x | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine