Compound Detail
CHEMBL6857
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Basic Information
| ChEMBL ID | CHEMBL6857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDAJATJOFYZEDN-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
251.1
MW (Da)
2.58
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.68 | 7.6667 | 21.0 | 3 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL327 | Ki | 6.34 | 6.34 | 460.0 | 1 |
| Nischarin CHEMBL3923 | Ki | 5.43 | 5.43 | 3740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3.6 | nM | 8.44 | Binding affinity at rat imidazoline receptor I-2 | 15013009 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 21.0 | nM | 7.68 | Binding affinity for rat 5-hydroxytryptamine 2A receptor using [3H]DOB | 14643338 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 22.0 | nM | 7.66 | Binding affinity at 5-hydroxytryptamine 2A receptor of rat. | 15013009 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 22.0 | nM | 7.66 | Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketan... | 14643338 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 48.0 | nM | 7.32 | Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus ... | 14643338 |
| Alpha-2A adrenergic receptor | Ki | = | 460.0 | nM | 6.34 | Binding affinity at alpha-2 adrenergic receptor of rat. | 15013009 |
| Nischarin | Ki | = | 3740.0 | nM | 5.43 | Binding affinity at imidazoline receptor I-1 of rat. | 15013009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643338 | 10.1016/j.bmcl.2003.09.027 | 5-hydroxytryptamine receptor 2A | 2 |
| 15013009 | 10.1016/j.bmcl.2003.11.078 | Unchecked | 1 |
| 15013009 | 10.1016/j.bmcl.2003.11.078 | Nischarin | 1 |
| 15013009 | 10.1016/j.bmcl.2003.11.078 | Alpha-2A adrenergic receptor | 1 |
| 15013009 | 10.1016/j.bmcl.2003.11.078 | 5-hydroxytryptamine receptor 2A | 1 |
| 14643338 | 10.1016/j.bmcl.2003.09.027 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine