Compound Detail
CHEMBL138109
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Basic Information
| ChEMBL ID | CHEMBL138109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFNUNBHMMOZMON-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
3.84
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.72 | 9.72 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.07 | 9.07 | 0.9 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.84 | 7.84 | 14.6 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.08 | 7.08 | 83.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.57 | 6.57 | 270.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.42 | 6.42 | 378.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.19 | nM | 9.72 | Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem... | 11728188 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.86 | nM | 9.07 | Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in ... | 11728188 |
| Alpha-1A adrenergic receptor | Ki | = | 14.6 | nM | 7.84 | Binding affinity was determined on human cloned Alpha-1A adrenoceptor | 11728188 |
| Alpha-1D adrenergic receptor | Ki | = | 83.24 | nM | 7.08 | Binding affinity towarda alpha-1D adrenergic receptor | 11728188 |
| Alpha-1B adrenergic receptor | Ki | = | 270.0 | nM | 6.57 | Binding affinity was determined on human cloned alpha-1B adrenergic receptor | 11728188 |
| D(2) dopamine receptor | Ki | = | 378.0 | nM | 6.42 | Binding affinity towards dopamine receptor D2 in rat striatal membranes | 11728188 |
| Adrenergic receptor alpha-1 | Ki | = | 1300.0 | nM | 5.89 | Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes | 11728188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11728188 | 10.1021/jm010866v | 5-hydroxytryptamine receptor 1A | 4 |
| 11728188 | 10.1021/jm010866v | Unchecked | 3 |
| 11728188 | 10.1021/jm010866v | D(2) dopamine receptor | 1 |
| 11728188 | 10.1021/jm010866v | Adrenergic receptor alpha-1 | 1 |
| 11728188 | 10.1021/jm010866v | No relevant target | 1 |
| 11728188 | 10.1021/jm010866v | Alpha-1A adrenergic receptor | 1 |
| 11728188 | 10.1021/jm010866v | Alpha-1B adrenergic receptor | 1 |
| 11728188 | 10.1021/jm010866v | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine