Compound Detail
CHEMBL86644
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Basic Information
| ChEMBL ID | CHEMBL86644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXBHBKKFQLDBQJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
285.7
MW (Da)
3.60
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 3200.0 | nM | 5.5 | In vitro inhibition of 30 mM KCl-induced contraction of rat aorta rings. | 11472211 |
| Cavia porcellus | IC50 | = | 13300.0 | nM | 4.88 | In vitro inhibition electrically stimulated guinea pig ileum segment contraction... | 11472211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11472211 | 10.1021/jm0004648 | Rattus norvegicus | 4 |
| 11472211 | 10.1021/jm0004648 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine