Compound Detail
CHEMBL321644
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Basic Information
| ChEMBL ID | CHEMBL321644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTIJSDAZRCWHKE-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
3.18
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.91
Kd 2 meas. best 4.56
EC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 6.91 | 6.755 | 123.0 | 2 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.02 | 6.02 | 955.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL3637 | EC50 | 5.55 | 5.55 | 2818.4 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 4.56 | 4.56 | 27542.3 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Kd | 4.37 | 4.37 | 42657.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 123.03 | nM | 6.91 | In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... | 15163201 |
| Alpha-1A adrenergic receptor | Ki | = | 251.19 | nM | 6.6 | Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... | - |
| Alpha-2A adrenergic receptor | Ki | = | 954.99 | nM | 6.02 | In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in... | 15163201 |
| Alpha-1A adrenergic receptor | EC50 | = | 2818.38 | nM | 5.55 | Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... | - |
| Alpha-1D adrenergic receptor | Kd | = | 27542.29 | nM | 4.56 | Antagonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta a... | - |
| Alpha-1B adrenergic receptor | Kd | = | 42657.95 | nM | 4.37 | Antagonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163201 | 10.1021/jm030551a | Alpha-1A adrenergic receptor | 3 |
| 15163201 | 10.1021/jm030551a | Alpha-2A adrenergic receptor | 3 |
| 15163201 | 10.1021/jm030551a | Unchecked | 3 |
| 15163201 | 10.1021/jm030551a | Canis familiaris | 3 |
| - | 10.1007/s00044-004-0020-z | Alpha-1B adrenergic receptor | 3 |
| - | 10.1007/s00044-004-0020-z | Alpha-1A adrenergic receptor | 3 |
| 15163201 | 10.1021/jm030551a | Alpha-1B adrenergic receptor | 2 |
| - | 10.1007/s00044-004-0020-z | Alpha-1D adrenergic receptor | 2 |
| 15163201 | 10.1021/jm030551a | Alpha-1D adrenergic receptor | 1 |
| 15163201 | 10.1021/jm030551a | Alpha adrenergic receptor 1A and 1B | 1 |
| 15163201 | 10.1021/jm030551a | Alpha adrenergic receptor 1A and 1D | 1 |
| 15163201 | 10.1021/jm030551a | Alpha-2B adrenergic receptor | 1 |
| - | 10.1007/s00044-004-0020-z | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine