Compound Detail
CHEMBL544290
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Basic Information
| ChEMBL ID | CHEMBL544290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIZMQYKRNDNKEZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL117094 |
| Active Moiety | CHEMBL117094 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
0.50
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.23
EC50 2 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 7.25 | 7.25 | 56.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.23 | 6.23 | 588.8 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.89 | 5.89 | 1288.2 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 5.5 | 5.5 | 3162.3 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.42 | 5.42 | 3801.9 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.25 | 5.25 | 5623.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | EC50 | = | 56.23 | nM | 7.25 | Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... | 12014961 |
| Alpha-1A adrenergic receptor | Ki | = | 588.84 | nM | 6.23 | Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... | 12014961 |
| Alpha-1B adrenergic receptor | Ki | = | 1288.25 | nM | 5.89 | Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... | 12014961 |
| Alpha-2C adrenergic receptor | EC50 | = | 3162.28 | nM | 5.5 | Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ... | 12014961 |
| Alpha-1D adrenergic receptor | Ki | = | 3801.89 | nM | 5.42 | Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... | 12014961 |
| Alpha-2A adrenergic receptor | Ki | = | 5623.41 | nM | 5.25 | Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... | 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