Compound Detail
CHEMBL1641681
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Basic Information
| ChEMBL ID | CHEMBL1641681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDWACKVIRRKDJY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1739173 |
| Active Moiety | CHEMBL1739173 |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
235.7
MW (Da)
1.40
ALogP
2
HBA
3
HBD
65.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
EC50 1 meas. best 6.62
IC50 1 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.8 | 7.8 | 15.9 | 1 |
| Nischarin CHEMBL5221 | Ki | 7.34 | 7.34 | 45.2 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.16 | 7.16 | 69.3 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| Nischarin CHEMBL5221 | IC50 | 5.74 | 5.74 | 1840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 15.9 | nM | 7.8 | Displacement of [3H]RX821002 from alpha2 adrenergic receptor in Sprague-Dawley r... | 21129985 |
| Nischarin | Ki | = | 45.2 | nM | 7.34 | Displacement of [3H]2BFI from imidazoline I1 receptor in Sprague-Dawley rat brai... | 21129985 |
| Adrenergic receptor alpha-1 | Ki | = | 69.3 | nM | 7.16 | Displacement of [3H]prazosin from alpha1 adrenergic receptor in Sprague-Dawley r... | 21129985 |
| Alpha-2A adrenergic receptor | EC50 | = | 240.0 | nM | 6.62 | Agonist activity at human recombinant alpha2A adrenergic receptor expressed in C... | 21129985 |
| Nischarin | IC50 | = | 1840.0 | nM | 5.74 | Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat... | 21129985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21129985 | 10.1016/j.bmc.2010.11.020 | Rattus norvegicus | 6 |
| 21129985 | 10.1016/j.bmc.2010.11.020 | Nischarin | 2 |
| 21129985 | 10.1016/j.bmc.2010.11.020 | Alpha-2A adrenergic receptor | 2 |
| 21129985 | 10.1016/j.bmc.2010.11.020 | Adrenergic receptor alpha-1 | 1 |
| 21129985 | 10.1016/j.bmc.2010.11.020 | Adrenergic receptor alpha-2 | 1 |
| 21129985 | 10.1016/j.bmc.2010.11.020 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine