Compound Detail
CHEMBL71492
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Basic Information
| ChEMBL ID | CHEMBL71492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONSOQRPYFKDOEB-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
2.49
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.44
Ki 2 meas. best 8.7
Kd 1 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 9.82 | 9.82 | 0.2 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 9.44 | 9.4 | 0.4 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 5.41 | 5.41 | 3860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Kd | = | 0.1514 | nM | 9.82 | Alpha-1-antagonistic activity against phenylephrine in rat aorta | 8101878 |
| Rattus norvegicus | IC50 | = | 0.36 | nM | 9.44 | Inhibitory concentration against 5-HT in conscious spontaneously hypersensitive ... | 8101878 |
| Rattus norvegicus | IC50 | = | 0.44 | nM | 9.36 | Inhibitory concentration against phenylephrine in conscious spontaneously hypers... | 8101878 |
| Adrenergic receptor alpha-1 | Ki | = | 2.01 | nM | 8.7 | Binding affinity against alpha-1 adrenergic receptor by measuring displacement o... | 8101878 |
| Adrenergic receptor alpha-2 | Ki | = | 3860.0 | nM | 5.41 | Binding affinity against alpha-2 adrenergic receptor by measuring displacement o... | 8101878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8101878 | 10.1021/jm00067a017 | Rattus norvegicus | 8 |
| 8101878 | 10.1021/jm00067a017 | Adrenergic receptor alpha-1 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 8101878 | 10.1021/jm00067a017 | Adrenergic receptor alpha-2 | 1 |
| 8101878 | 10.1021/jm00067a017 | Adrenergic receptor alpha | 1 |
| - | 10.1016/S0960-894X(01)81152-5 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine