Compound Detail
CHEMBL117381
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Basic Information
| ChEMBL ID | CHEMBL117381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKSACLQULUKEGB-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
242.3
MW (Da)
1.76
ALogP
5
HBA
2
HBD
62.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.64
EC50 2 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 7.76 | 7.73 | 17.4 | 2 |
| Alpha-1B adrenergic receptor CHEMBL232 | IC50 | 6.64 | 6.64 | 229.1 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 6.53 | 6.53 | 295.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 6.34 | 6.34 | 457.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | EC50 | = | 17.38 | nM | 7.76 | In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts vi... | 11844675 |
| Alpha-1A adrenergic receptor | EC50 | = | 19.95 | nM | 7.7 | Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts | 12419381 |
| Alpha-1B adrenergic receptor | IC50 | = | 229.09 | nM | 6.64 | In vitro binding affinity against human Alpha-1B adrenergic receptor expressed i... | 11844675 |
| Alpha-1D adrenergic receptor | IC50 | = | 295.12 | nM | 6.53 | In vitro binding affinity against human Alpha-1D adrenergic receptor expressed i... | 11844675 |
| Alpha-1A adrenergic receptor | IC50 | = | 457.09 | nM | 6.34 | In vitro binding affinity against human Alpha-1A adrenergic receptor expressed i... | 11844675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844675 | 10.1016/s0960-894x(01)00822-8 | Alpha-1A adrenergic receptor | 2 |
| 11844675 | 10.1016/s0960-894x(01)00822-8 | Alpha-1B adrenergic receptor | 2 |
| 11844675 | 10.1016/s0960-894x(01)00822-8 | Alpha-1D adrenergic receptor | 2 |
| 12419381 | 10.1016/s0960-894x(02)00753-9 | Alpha-1A adrenergic receptor | 2 |
| 12419381 | 10.1016/s0960-894x(02)00753-9 | Alpha-1B adrenergic receptor | 1 |
| 12419381 | 10.1016/s0960-894x(02)00753-9 | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine