Compound Detail
CHEMBL1203122
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Basic Information
| ChEMBL ID | CHEMBL1203122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGNJWXYQQXGKRK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL112445 |
| Active Moiety | CHEMBL112445 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
2.55
ALogP
7
HBA
3
HBD
97.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor beta CHEMBL2094118 | Kd | 7.62 | 7.62 | 24.0 | 1 |
| Cavia porcellus CHEMBL369 | Kd | 6.9 | 6.9 | 125.9 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Kd | 5.73 | 5.73 | 1862.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor beta | Kd | = | 23.99 | nM | 7.62 | In vitro blocking activity against beta adrenergic receptor, isolated from guine... | 6115059 |
| Cavia porcellus | Kd | = | 125.89 | nM | 6.9 | spasmolytic activity in isolated guinea pig ileum preparation;- log KB; (Bacl2) | 6115059 |
| Adrenergic receptor alpha-1 | Kd | = | 1862.09 | nM | 5.73 | In vitro blocking activity against alpha adrenergic receptor, isolated from rabb... | 6115059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6115059 | 10.1021/jm00135a017 | Rattus norvegicus | 2 |
| 6115059 | 10.1021/jm00135a017 | Adrenergic receptor alpha-1 | 1 |
| 6115059 | 10.1021/jm00135a017 | Adrenergic receptor beta | 1 |
| 6115059 | 10.1021/jm00135a017 | Unchecked | 1 |
| 6115059 | 10.1021/jm00135a017 | Cavia porcellus | 1 |
| 6115059 | 10.1021/jm00135a017 | Adrenergic receptor alpha | 1 |
| 6115059 | 10.1021/jm00135a017 | Beta-1 adrenergic receptor | 1 |
| 6115059 | 10.1021/jm00135a017 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine