Compound Detail
CHEMBL2058631
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Basic Information
| ChEMBL ID | CHEMBL2058631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITKQNORKNISIMB-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
244.1
MW (Da)
2.75
ALogP
3
HBA
2
HBD
36.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nischarin CHEMBL5221 | Ki | 9.03 | 9.03 | 0.9 | 2 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.88 | 5.88 | 1318.3 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.71 | 5.71 | 1949.8 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.24 | 5.24 | 5754.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nischarin | Ki | = | 0.9333 | nM | 9.03 | Displacement of [3H]paraiodoclonidine from imidazoline I1 receptor in rat PC12 c... | 22750139 |
| Nischarin | Ki | = | 0.93 | nM | 9.03 | Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after ... | 25521963 |
| Alpha-2B adrenergic receptor | Ki | = | 1318.26 | nM | 5.88 | Displacement of [3H]RX821001 from human alpha2B adrenoceptor expressed in CHO ce... | 22750139 |
| Alpha-2A adrenergic receptor | Ki | = | 1949.84 | nM | 5.71 | Displacement of [3H]RX821001 from human alpha2A adrenoceptor expressed in CHO ce... | 22750139 |
| Alpha-2C adrenergic receptor | Ki | = | 5754.4 | nM | 5.24 | Displacement of [3H]RX821001 from human alpha2C adrenoceptor expressed in CHO ce... | 22750139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22750139 | 10.1016/j.bmc.2012.06.008 | Rattus norvegicus | 2 |
| 22750139 | 10.1016/j.bmc.2012.06.008 | Alpha-2A adrenergic receptor | 2 |
| 22750139 | 10.1016/j.bmc.2012.06.008 | Alpha-2B adrenergic receptor | 2 |
| 22750139 | 10.1016/j.bmc.2012.06.008 | Alpha-2C adrenergic receptor | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22750139 | 10.1016/j.bmc.2012.06.008 | Nischarin | 1 |
| 22750139 | 10.1016/j.bmc.2012.06.008 | Unchecked | 1 |
| 25521963 | 10.1021/jm501456p | Nischarin | 1 |
| 25521963 | 10.1021/jm501456p | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine