Compound Detail
CHEMBL3961335
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Basic Information
| ChEMBL ID | CHEMBL3961335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYFFDNHPGFKOCO-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
215.3
MW (Da)
1.83
ALogP
3
HBA
2
HBD
36.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
EC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nischarin CHEMBL5221 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.85 | 7.85 | 14.1 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | EC50 | 6.8 | 6.8 | 158.5 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.79 | 6.79 | 162.2 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | EC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nischarin | Ki | = | 3.981 | nM | 8.4 | Displacement of [125I]-p-iodoclonidine from I1 receptor imidazoline binding site... | 27774136 |
| Unchecked | Ki | = | 14.13 | nM | 7.85 | Displacement of [3H]-2-BFI from I2 receptor imidazoline binding site in Sprague-... | 27774136 |
| Alpha-2C adrenergic receptor | EC50 | = | 158.49 | nM | 6.8 | Agonist activity at human alpha2c-AR expressed in CHO cells assessed as rate of ... | 27774136 |
| Adrenergic receptor alpha-2 | Ki | = | 162.18 | nM | 6.79 | Displacement of [3H]-RX 821002 from alpha2-AR in Sprague-Dawley rat brain membra... | 27774136 |
| Alpha-2B adrenergic receptor | EC50 | = | 2511.89 | nM | 5.6 | Agonist activity at human alpha2b-AR expressed in CHO cells assessed as rate of ... | 27774136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774136 | 10.1021/acsmedchemlett.6b00290 | Alpha-2B adrenergic receptor | 2 |
| 27774136 | 10.1021/acsmedchemlett.6b00290 | Alpha-2C adrenergic receptor | 2 |
| 27774136 | 10.1021/acsmedchemlett.6b00290 | Nischarin | 1 |
| 27774136 | 10.1021/acsmedchemlett.6b00290 | Unchecked | 1 |
| 27774136 | 10.1021/acsmedchemlett.6b00290 | Adrenergic receptor alpha-2 | 1 |
| 27774136 | 10.1021/acsmedchemlett.6b00290 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine