Compound Detail
CHEMBL111537
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Basic Information
| ChEMBL ID | CHEMBL111537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAUFGSSPDIYNFP-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
3.03
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.94
EC50 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 5.94 | 5.94 | 1148.2 | 2 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 5.69 | 5.69 | 2041.7 | 2 |
| Alpha-1A adrenergic receptor CHEMBL3637 | EC50 | 5.17 | 5.17 | 6760.8 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | EC50 | 4.85 | 4.85 | 14125.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 1148.15 | nM | 5.94 | In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... | 15163201 |
| Alpha-1A adrenergic receptor | Ki | = | 1148.15 | nM | 5.94 | Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... | - |
| Alpha-1D adrenergic receptor | Ki | = | 2041.74 | nM | 5.69 | In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... | 15163201 |
| Alpha-1D adrenergic receptor | Ki | = | 2041.74 | nM | 5.69 | Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... | - |
| Alpha-1A adrenergic receptor | EC50 | = | 6760.83 | nM | 5.17 | Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... | - |
| Alpha-1B adrenergic receptor | EC50 | = | 14125.38 | nM | 4.85 | Agonist 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 |
| - | 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 |
| 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 |
| - | 10.1007/s00044-004-0020-z | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine