Compound Detail
CHEMBL90175
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COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL90175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYCHMCNDCKTYHI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
2.40
ALogP
9
HBA
3
HBD
166.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 7.943 | nM | 8.1 | Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C recepto... | - |
| 5-hydroxytryptamine receptor 2B | Ki | = | 398.11 | nM | 6.4 | Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor exp... | - |
| 5-hydroxytryptamine receptor 2A | Ki | = | 794.33 | nM | 6.1 | Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A recepto... | - |
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