Compound Detail
CHEMBL286591
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Basic Information
| ChEMBL ID | CHEMBL286591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVSOHUNZJUMVHS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
3.54
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
Kd 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL2094251 | Kd | 7.9 | 7.9 | 12.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Kd | = | 12.59 | nM | 7.9 | pA2 for Alpha-1 adrenergic receptor from human prostate. | 9135028 |
| Alpha-1A adrenergic receptor | Ki | = | 15.85 | nM | 7.8 | Binding affinity was tested on human Alpha-1A adrenergic receptor | 9135028 |
| Alpha-1B adrenergic receptor | Ki | = | 199.53 | nM | 6.7 | Binding affinity was tested on human Alpha-1B adrenergic receptor | 9135028 |
| Alpha-1D adrenergic receptor | Ki | = | 794.33 | nM | 6.1 | Binding affinity was tested on human Alpha-1D adrenergic receptor | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135028 | 10.1021/jm960697s | Alpha-1A adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1B adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Alpha-1D adrenergic receptor | 1 |
| 9135028 | 10.1021/jm960697s | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine