Compound Detail
CHEMBL198045
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Basic Information
| ChEMBL ID | CHEMBL198045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXIJTDNPSISYKD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
4.43
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.8
Ki 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 3.2 | nM | 8.49 | Inhibition constant against 5-hydroxytryptamine 1A receptor | 16220969 |
| Sodium-dependent serotonin transporter | IC50 | = | 160.0 | nM | 6.8 | Inhibitory concentration against serotonin transporter | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16220969 | 10.1021/jm058225d | 5-hydroxytryptamine receptor 1A | 1 |
| 16220969 | 10.1021/jm058225d | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine