Compound Detail
CHEMBL497127
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL497127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRKQYFXRMDVHOE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
5.25
ALogP
4
HBA
0
HBD
45.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.1 | 6.1 | 794.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 234.0 | ng/g | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.585 | nM | 8.8 | Displacement of [3H]5HT from human recombinant 5HT1D receptor | 18433113 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 5.012 | nM | 8.3 | Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor | 18433113 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 100.0 | nM | 7.0 | 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 | Rattus norvegicus | 4 |
| 18433113 | 10.1021/jm8001444 | 5-hydroxytryptamine receptor 1A | 2 |
| 18433113 | 10.1021/jm8001444 | 5-hydroxytryptamine receptor 1B | 2 |
| 18433113 | 10.1021/jm8001444 | 5-hydroxytryptamine receptor 1D | 2 |
| 18433113 | 10.1021/jm8001444 | Sodium-dependent serotonin transporter | 1 |
| 18433113 | 10.1021/jm8001444 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine