Compound Detail
CHEMBL172266
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Basic Information
| ChEMBL ID | CHEMBL172266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXXRIBGUTSDGNE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
302.2
MW (Da)
2.96
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 7.03 | 6.725 | 94.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.03 | 7.03 | 94.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 2 (5-HT2) receptor | Ki | = | 94.0 | nM | 7.03 | Affinity towards [3H]- DOB -labeled 5-hydroxytryptamine 2 receptor sites in rat ... | 3572981 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 94.2 | nM | 7.03 | Displacement of [125I]DOI from recombinant human 5HT2A expressed in Syrian hamst... | 28244748 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 380.0 | nM | 6.42 | Affinity towards [3H]- ketanserin-labeled 5-hydroxytryptamine 2 receptor sites i... | 3572981 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 380.0 | nM | 6.42 | Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat cortex membranes... | 28244748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3572981 | 10.1021/jm00388a032 | Rattus norvegicus | 21 |
| 3572981 | 10.1021/jm00388a032 | Serotonin 2 (5-HT2) receptor | 2 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | 5-hydroxytryptamine receptor 2A | 2 |
Data from ChEMBL 36 via Core Engine