Compound Detail
CHEMBL131417
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Basic Information
| ChEMBL ID | CHEMBL131417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZZDJNQQTGBTNX-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
216.3
MW (Da)
1.55
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.29
EC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.29 | 7.29 | 51.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL266 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 6.3 | 5.72 | 500.0 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 51.0 | nM | 7.29 | Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [... | 7562941 |
| Alpha-2B adrenergic receptor | Ki | = | 99.0 | nM | 7.0 | Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using... | 7562941 |
| Canis familiaris | EC50 | = | 500.0 | nM | 6.3 | Effective concentration for the agonist in the isolated blood vessel using in vi... | 7562941 |
| Canis familiaris | EC50 | = | 7200.0 | nM | 5.14 | Effective concentration for the agonist in the isolated blood vessel using in vi... | 7562941 |
| Adrenergic receptor alpha-1 | Ki | = | 16000.0 | nM | 4.8 | Displacement of [3H]prazosin from rat cortex Alpha-1 adrenergic receptor | 7562941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562941 | 10.1021/jm00020a021 | Canis familiaris | 4 |
| 7562941 | 10.1021/jm00020a021 | Adrenergic receptor alpha | 2 |
| 7562941 | 10.1021/jm00020a021 | Unchecked | 2 |
| 7562941 | 10.1021/jm00020a021 | Adrenergic receptor alpha-1 | 1 |
| 7562941 | 10.1021/jm00020a021 | Alpha-2A adrenergic receptor | 1 |
| 7562941 | 10.1021/jm00020a021 | Alpha-2B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine