Compound Detail
CHEMBL92809
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COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL92809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQYGHSTWFDBREK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
601.7
MW (Da)
2.49
ALogP
9
HBA
4
HBD
172.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.4 | 7.4 | 39.8 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.5 | 6.5 | 316.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 39.81 | nM | 7.4 | Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C recepto... | - |
| 5-hydroxytryptamine receptor 2B | Ki | = | 316.23 | nM | 6.5 | Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor exp... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00503-3 | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.1016/S0960-894X(96)00503-3 | 5-hydroxytryptamine receptor 2B | 1 |
| - | 10.1016/S0960-894X(96)00503-3 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine