Compound Detail
CHEMBL3261693
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Basic Information
| ChEMBL ID | CHEMBL3261693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWKUYTHJFNHGBE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
438.0
MW (Da)
6.36
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 9.22 | 8.87 | 0.6 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.21 | 7.21 | 61.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 0.6 | nM | 9.22 | Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choro... | 24717153 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 3.0 | nM | 8.52 | Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain mem... | 26748694 |
| Sodium-dependent serotonin transporter | Ki | = | 61.4 | nM | 7.21 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membr... | 24717153 |
| Sodium-dependent serotonin transporter | Ki | = | 61.4 | nM | 7.21 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membr... | 26748694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24717153 | 10.1016/j.bmcl.2014.03.043 | Sodium-dependent serotonin transporter | 1 |
| 24717153 | 10.1016/j.bmcl.2014.03.043 | 5-hydroxytryptamine receptor 2C | 1 |
| 24717153 | 10.1016/j.bmcl.2014.03.043 | Liver microsome | 1 |
| 24717153 | 10.1016/j.bmcl.2014.03.043 | Liver | 1 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | 5-hydroxytryptamine receptor 2C | 1 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine