Compound Detail
CHEMBL325745
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Basic Information
| ChEMBL ID | CHEMBL325745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFEAROLAZKGICP-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
2.16
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.4
IC50 3 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 7.11 | 7.11 | 77.6 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | EC50 | 7.1 | 7.1 | 79.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | EC50 | 6.5 | 6.5 | 316.2 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 6.06 | 6.06 | 871.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | IC50 | 5.52 | 5.52 | 3019.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | EC50 | = | 3.981 | nM | 8.4 | Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts | 12419381 |
| Alpha-1A adrenergic receptor | IC50 | = | 77.62 | nM | 7.11 | In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors e... | 12419381 |
| Alpha-1D adrenergic receptor | EC50 | = | 79.43 | nM | 7.1 | Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts | 12419381 |
| Alpha-1B adrenergic receptor | EC50 | = | 316.23 | nM | 6.5 | Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts | 12419381 |
| Alpha-1D adrenergic receptor | IC50 | = | 870.96 | nM | 6.06 | In vitro binding affinity against cloned human alpha-1D-adrenoceptor receptors e... | 12419381 |
| Alpha-1B adrenergic receptor | IC50 | = | 3019.95 | nM | 5.52 | 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 |
Data from ChEMBL 36 via Core Engine