Compound Detail
CHEMBL137598
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Basic Information
| ChEMBL ID | CHEMBL137598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WESSELXZMWZPLT-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
2.15
ALogP
8
HBA
1
HBD
89.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.34
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.34 | 9.34 | 0.5 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.86 | 8.86 | 1.4 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 0.46 | nM | 9.34 | The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line. | 9986714 |
| Alpha-1A adrenergic receptor | Ki | = | 0.72 | nM | 9.14 | The binding affinity towards Alpha-1A adrenergic receptor in the COS cell line. | 9986714 |
| Alpha-1A adrenergic receptor | Ki | = | 1.39 | nM | 8.86 | The binding affinity towards Alpha-1C adrenergic receptor in the COS cell line. | 9986714 |
| Adrenergic receptor alpha-1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Alpha-1 adrenergic receptor in rat cortex membrane | 9986714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986714 | 10.1021/jm9805337 | Alpha-1A adrenergic receptor | 2 |
| 9986714 | 10.1021/jm9805337 | Canis familiaris | 2 |
| 9986714 | 10.1021/jm9805337 | Adrenergic receptor alpha-1 | 1 |
| 9986714 | 10.1021/jm9805337 | Alpha-1B adrenergic receptor | 1 |
| 9986714 | 10.1021/jm9805337 | Adrenergic receptor alpha-2 | 1 |
| 9986714 | 10.1021/jm9805337 | D(2) dopamine receptor | 1 |
| 9986714 | 10.1021/jm9805337 | 5-hydroxytryptamine receptor 1A | 1 |
| 9986714 | 10.1021/jm9805337 | 5-hydroxytryptamine receptor 2A | 1 |
| 9986714 | 10.1021/jm9805337 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine