Compound Detail
CHEMBL90467
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COc1ccc(S(=O)(=O)Nc2cc(C(=O)CCCCN3CCC4(CC3)NC(=O)NC4=O)c(OC)cc2OC)cc1
Basic Information
| ChEMBL ID | CHEMBL90467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STMWPBLSVVYQOJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
2.54
ALogP
9
HBA
3
HBD
152.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 19.95 | nM | 7.7 | Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C recepto... | - |
| 5-hydroxytryptamine receptor 2B | Ki | = | 1258.93 | nM | 5.9 | Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor exp... | - |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1995.26 | nM | 5.7 | 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