Compound Detail
CHEMBL56331
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Basic Information
| ChEMBL ID | CHEMBL56331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCOBWVAGWYRNHZ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
2.00
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.6 | 9.6 | 0.2 | 2 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.5 | 7.5 | 31.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.2512 | nM | 9.6 | Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned... | 12749888 |
| Alpha-1A adrenergic receptor | Ki | = | 0.25 | nM | 9.6 | Binding constant measured against Alpha-1A adrenergic receptor in human prostate... | 15664832 |
| Alpha-1D adrenergic receptor | Ki | = | 12.59 | nM | 7.9 | Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned... | 12749888 |
| Alpha-1B adrenergic receptor | Ki | = | 31.62 | nM | 7.5 | Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned... | 12749888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Alpha-1A adrenergic receptor | 2 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Adrenergic receptors; alpha-1 A & B | 2 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Alpha-1D adrenergic receptor | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Alpha-1B adrenergic receptor | 1 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Alpha adrenergic receptor (1a and 1d) | 1 |
| 12749888 | 10.1016/s0960-894x(03)00305-6 | Canis familiaris | 1 |
| 15664832 | 10.1016/j.bmcl.2004.11.032 | Alpha-1A adrenergic receptor | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine