Compound Detail
CHEMBL494631
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Basic Information
| ChEMBL ID | CHEMBL494631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NELMSVTWQFLKAL-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
361.5
MW (Da)
3.74
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.6 | 7.15 | 25.1 | 2 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]5HT from human recombinant 5HT1D receptor | 18433113 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 25.12 | nM | 7.6 | Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor | 18433113 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 199.53 | nM | 6.7 | Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor | 18433113 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 251.19 | nM | 6.6 | Displacement of [3H]5HT from human recombinant 5HT1B receptor | 18433113 |
| Sodium-dependent serotonin transporter | Ki | = | 794.33 | nM | 6.1 | Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes | 18433113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18433113 | 10.1021/jm8001444 | 5-hydroxytryptamine receptor 1A | 2 |
| 18433113 | 10.1021/jm8001444 | 5-hydroxytryptamine receptor 1B | 1 |
| 18433113 | 10.1021/jm8001444 | 5-hydroxytryptamine receptor 1D | 1 |
| 18433113 | 10.1021/jm8001444 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine