Compound Detail
CHEMBL3753681
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Basic Information
| ChEMBL ID | CHEMBL3753681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNRPNBOORDHFSF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
513.1
MW (Da)
4.42
ALogP
5
HBA
0
HBD
47.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 8.09 | 8.09 | 8.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.0 | 8.0 | 9.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.53 | 7.53 | 29.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 8.1 | nM | 8.09 | Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain mem... | 26748694 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 9.9 | nM | 8.0 | Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes... | 26748694 |
| Sodium-dependent serotonin transporter | Ki | = | 29.7 | nM | 7.53 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membr... | 26748694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26748694 | 10.1016/j.bmcl.2015.12.071 | Mus musculus | 4 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | 5-hydroxytryptamine receptor 2A | 3 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | 5-hydroxytryptamine receptor 2C | 2 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | Sodium-dependent serotonin transporter | 1 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | 5-hydroxytryptamine receptor 2B | 1 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | Liver microsome | 1 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine