Compound Detail
CHEMBL133833
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Basic Information
| ChEMBL ID | CHEMBL133833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTNBOODWFDVJEB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180582 |
| Active Moiety | CHEMBL1180582 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
2.39
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.8 | 7.395 | 16.0 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.0 | nM | 8.52 | In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was... | 9435894 |
| D(2) dopamine receptor | Ki | = | 16.0 | nM | 7.8 | In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... | 9435894 |
| Adrenergic receptor alpha-1 | Ki | = | 35.0 | nM | 7.46 | In vitro binding affinity against rat cortical homogenate Alpha-1 adrenergic rec... | 9435894 |
| D(2) dopamine receptor | Ki | = | 102.0 | nM | 6.99 | In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... | 9435894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9435894 | 10.1021/jm9703653 | D(2) dopamine receptor | 3 |
| 9435894 | 10.1021/jm9703653 | 5-hydroxytryptamine receptor 1A | 1 |
| 9435894 | 10.1021/jm9703653 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine