Compound Detail
CHEMBL3753894
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Basic Information
| ChEMBL ID | CHEMBL3753894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKOWTFSDJJKWPN-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.3
MW (Da)
3.04
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 7.94 | 7.94 | 11.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.69 | 7.69 | 20.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.52 | 7.52 | 30.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 1.8 | nM | 8.74 | Binding affinity to 5HT2A (unknown origin) | 26748694 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 3.0 | nM | 8.52 | Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes... | 26748694 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 8.0 | nM | 8.1 | Binding affinity to 5HT2C (unknown origin) | 26748694 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 11.6 | nM | 7.94 | Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain mem... | 26748694 |
| Sodium-dependent serotonin transporter | Ki | = | 20.4 | nM | 7.69 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membr... | 26748694 |
| Sodium-dependent serotonin transporter | Ki | = | 30.4 | nM | 7.52 | Binding affinity to SERT (unknown origin) | 26748694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26748694 | 10.1016/j.bmcl.2015.12.071 | ADMET | 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 | 2 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | 5-hydroxytryptamine receptor 2A | 2 |
| 26748694 | 10.1016/j.bmcl.2015.12.071 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine