Compound Detail
CHEMBL495160
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Basic Information
| ChEMBL ID | CHEMBL495160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KITBABOYAHPNCD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.70
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 158.49 | nM | 6.8 | Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor | 18433113 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 199.53 | nM | 6.7 | Displacement of [3H]5HT from human recombinant 5HT1D receptor | 18433113 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1258.93 | nM | 5.9 | Displacement of [3H]5HT from human recombinant 5HT1B receptor | 18433113 |
| Sodium-dependent serotonin transporter | Ki | = | 1584.89 | nM | 5.8 | 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