Compound Detail
CHEMBL554004
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Basic Information
| ChEMBL ID | CHEMBL554004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFYZCTXCJPDITQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195183 |
| Active Moiety | CHEMBL1195183 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
1.91
ALogP
4
HBA
3
HBD
64.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.38
Ki 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 4000.0 | nM | 5.4 | The compound was evaluated for the binding affinity towards alpha-2 adrenergic r... | 2870187 |
| Adrenergic receptor alpha-2 | IC50 | = | 4200.0 | nM | 5.38 | The compound was evaluated for the inhibition of [3H]rauwolscine binding to alph... | 2870187 |
| Adrenergic receptor alpha-1 | Ki | = | 13000.0 | nM | 4.89 | The compound was evaluated for the inhibition of [3H]prazosin binding to alpha-1... | 2870187 |
| Adrenergic receptor alpha-1 | IC50 | = | 56000.0 | nM | 4.25 | The compound was evaluated for the inhibition of [3H]prazosin binding to alpha-1... | 2870187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2870187 | 10.1021/jm00154a006 | Adrenergic receptor alpha-1 | 3 |
| 2870187 | 10.1021/jm00154a006 | Adrenergic receptor alpha-2 | 3 |
| 2870187 | 10.1021/jm00154a006 | Oryctolagus cuniculus | 2 |
| 2870187 | 10.1021/jm00154a006 | Canis familiaris | 2 |
Data from ChEMBL 36 via Core Engine