Compound Detail
CHEMBL1203113
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Basic Information
| ChEMBL ID | CHEMBL1203113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POIIODKLLZFHJW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL112216 |
| Active Moiety | CHEMBL112216 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
2.90
ALogP
6
HBA
4
HBD
100.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | Kd | 6.38 | 6.38 | 416.9 | 1 |
| Adrenergic receptor beta CHEMBL2094118 | Kd | 5.88 | 5.88 | 1318.3 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Kd | 5.85 | 5.85 | 1412.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | Kd | = | 416.87 | nM | 6.38 | spasmolytic activity in isolated guinea pig ileum preparation;- log KB; (Bacl2) | 6115059 |
| Adrenergic receptor beta | Kd | = | 1318.26 | nM | 5.88 | In vitro blocking activity against beta adrenergic receptor, isolated from guine... | 6115059 |
| Adrenergic receptor alpha-1 | Kd | = | 1412.54 | nM | 5.85 | In vitro blocking activity against alpha adrenergic receptor, isolated from rabb... | 6115059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6115059 | 10.1021/jm00135a017 | Adrenergic receptor beta | 2 |
| 6115059 | 10.1021/jm00135a017 | Rattus norvegicus | 2 |
| 6115059 | 10.1021/jm00135a017 | Adrenergic receptor alpha-1 | 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