Compound Detail
CHEMBL98471
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Basic Information
| ChEMBL ID | CHEMBL98471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRGOCGDSGZTYDK-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
200.3
MW (Da)
1.85
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.58
Ki 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL266 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 6.58 | 5.7167 | 260.0 | 3 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 7.0 | nM | 8.15 | Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [... | 7562941 |
| Alpha-2B adrenergic receptor | Ki | = | 50.0 | nM | 7.3 | Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using... | 7562941 |
| Canis familiaris | EC50 | = | 260.0 | nM | 6.58 | Effective concentration for the agonist in the isolated blood vessel using in vi... | 7562941 |
| Canis familiaris | EC50 | = | 360.0 | nM | 6.44 | Effective concentration of compound in isolated canine saphenous vein | 9288175 |
| Adrenergic receptor alpha-1 | Ki | = | 1000.0 | nM | 6.0 | Displacement of [3H]prazosin from rat cortex Alpha-1 adrenergic receptor | 7562941 |
| Canis familiaris | EC50 | = | 74000.0 | nM | 4.13 | Effective concentration for the agonist in the isolated blood vessel using in vi... | 7562941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562941 | 10.1021/jm00020a021 | Canis familiaris | 4 |
| 9288175 | 10.1021/jm970282m | Canis familiaris | 4 |
| 7562941 | 10.1021/jm00020a021 | Unchecked | 3 |
| 7562941 | 10.1021/jm00020a021 | Adrenergic receptor alpha | 2 |
| 9288175 | 10.1021/jm970282m | Rattus norvegicus | 2 |
| 9288175 | 10.1021/jm970282m | 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