Compound Detail
CHEMBL542402
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Basic Information
| ChEMBL ID | CHEMBL542402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLJWUQUYJYUFLN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1191324 |
| Active Moiety | CHEMBL1191324 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
237.3
MW (Da)
0.84
ALogP
4
HBA
2
HBD
59.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.1
EC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 6.31 | 6.31 | 489.8 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.01 | 6.01 | 977.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.92 | 5.92 | 1202.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.89 | 5.89 | 1288.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | EC50 | = | 489.78 | nM | 6.31 | Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... | 12014961 |
| Alpha-1B adrenergic receptor | Ki | = | 794.33 | nM | 6.1 | Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... | 12014961 |
| Alpha-2A adrenergic receptor | Ki | = | 977.24 | nM | 6.01 | Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... | 12014961 |
| Alpha-1D adrenergic receptor | Ki | = | 1202.26 | nM | 5.92 | Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... | 12014961 |
| Alpha-1A adrenergic receptor | Ki | = | 1288.25 | nM | 5.89 | Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... | 12014961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014961 | 10.1021/jm000542r | Alpha-1A adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-1B adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-1D adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-2A adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-2C adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-2B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine