Compound Detail
CHEMBL6591
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Basic Information
| ChEMBL ID | CHEMBL6591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXOCVYNVGBOVRY-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
200.2
MW (Da)
2.15
ALogP
2
HBA
1
HBD
37.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.08 | 7.08 | 84.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 6.48 | 6.48 | 330.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.33 | 6.315 | 470.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 65.0 | nM | 7.19 | Binding affinity to 5-HT2C (unknown origin) assessed as inhibition constant | 33528252 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 75.0 | nM | 7.12 | Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus ... | 14643338 |
| Unchecked | Ki | = | 84.0 | nM | 7.08 | Binding affinity at rat imidazoline receptor I-2 | 15013009 |
| Adrenergic receptor alpha-2 | Ki | = | 330.0 | nM | 6.48 | Binding affinity at alpha-2 adrenergic receptors of rat. | 15013009 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 470.0 | nM | 6.33 | Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketan... | 14643338 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 500.0 | nM | 6.3 | Binding affinity for rat 5-hydroxytryptamine 2A receptor using [3H]DOB | 14643338 |
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 | Adrenergic receptor alpha-2 | 1 |
| 14643338 | 10.1016/j.bmcl.2003.09.027 | 5-hydroxytryptamine receptor 2C | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine