Compound Detail
CHEMBL117248
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL117248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGIWTZGEYHABOR-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
221.3
MW (Da)
1.82
ALogP
4
HBA
2
HBD
36.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.7
IC50 3 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 7.71 | 7.71 | 19.5 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 6.97 | 6.97 | 107.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | IC50 | 6.66 | 6.66 | 218.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | EC50 | = | 1.995 | nM | 8.7 | Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts | 12419381 |
| Alpha-1A adrenergic receptor | EC50 | = | 5.012 | nM | 8.3 | Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts | 12419381 |
| Alpha-1D adrenergic receptor | EC50 | = | 7.943 | nM | 8.1 | Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts | 12419381 |
| Alpha-1D adrenergic receptor | IC50 | = | 19.5 | nM | 7.71 | In vitro binding affinity against cloned human alpha-1D-adrenoceptor receptors e... | 12419381 |
| Alpha-1A adrenergic receptor | IC50 | = | 107.15 | nM | 6.97 | In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors e... | 12419381 |
| Alpha-1B adrenergic receptor | IC50 | = | 218.78 | nM | 6.66 | In vitro binding affinity against cloned human alpha-1B-adrenoceptor receptors e... | 12419381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12419381 | 10.1016/s0960-894x(02)00753-9 | Alpha-1A adrenergic receptor | 3 |
| 12419381 | 10.1016/s0960-894x(02)00753-9 | Alpha-1B adrenergic receptor | 3 |
| 12419381 | 10.1016/s0960-894x(02)00753-9 | Alpha-1D adrenergic receptor | 3 |
| 12419381 | 10.1016/s0960-894x(02)00753-9 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine