Compound Detail
CHEMBL498355
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Basic Information
| ChEMBL ID | CHEMBL498355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCPJQUXIKFUXFN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
5.47
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.3 | 6.3 | 501.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 175.0 | ng/g | Rattus norvegicus |
| T1/2 | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]5HT from human recombinant 5HT1D receptor | 18433113 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 6.31 | nM | 8.2 | Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor | 18433113 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 50.12 | nM | 7.3 | Displacement of [3H]5HT from human recombinant 5HT1B receptor | 18433113 |
| Sodium-dependent serotonin transporter | Ki | = | 501.19 | nM | 6.3 | 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