Compound Detail
CHEMBL2058635
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Basic Information
| ChEMBL ID | CHEMBL2058635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLIBTBNNCGHLPY-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
334.6
MW (Da)
3.94
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nischarin CHEMBL5221 | Ki | 9.75 | 9.7033 | 0.2 | 3 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.59 | 5.59 | 2570.4 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.38 | 5.38 | 4168.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nischarin | Ki | = | 0.1778 | nM | 9.75 | Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane ... | 27265687 |
| Nischarin | Ki | = | 0.2 | nM | 9.7 | Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after ... | 25521963 |
| Nischarin | Ki | = | 0.2188 | nM | 9.66 | Displacement of [3H]paraiodoclonidine from imidazoline I1 receptor in rat PC12 c... | 22750139 |
| Alpha-2A adrenergic receptor | Ki | = | 2570.4 | nM | 5.59 | Displacement of [3H]RX821001 from human alpha2A adrenoceptor expressed in CHO ce... | 22750139 |
| Alpha-2B adrenergic receptor | Ki | = | 4168.69 | nM | 5.38 | Displacement of [3H]RX821001 from human alpha2B adrenoceptor expressed in CHO ce... | 22750139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22750139 | 10.1016/j.bmc.2012.06.008 | Unchecked | 5 |
| 22750139 | 10.1016/j.bmc.2012.06.008 | Alpha-2C adrenergic receptor | 1 |
| 22750139 | 10.1016/j.bmc.2012.06.008 | Nischarin | 1 |
| 22750139 | 10.1016/j.bmc.2012.06.008 | Alpha-2A adrenergic receptor | 1 |
| 22750139 | 10.1016/j.bmc.2012.06.008 | Alpha-2B adrenergic receptor | 1 |
| 25521963 | 10.1021/jm501456p | Nischarin | 1 |
| 25521963 | 10.1021/jm501456p | Adrenergic receptor alpha-2 | 1 |
| 27265687 | 10.1016/j.bmc.2016.05.043 | Nischarin | 1 |
Data from ChEMBL 36 via Core Engine