Compound Detail
CHEMBL197982
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Basic Information
| ChEMBL ID | CHEMBL197982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAALEIZWPZRHJM-RBFZIWAESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
5.01
ALogP
5
HBA
1
HBD
58.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.35
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.54 | 6.54 | 291.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 2.1 | nM | 8.68 | Inhibitory concentration against serotonin transporter | 16220969 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 45.0 | nM | 7.35 | Inhibition constant against 5-hydroxytryptamine 1D receptor | 16220969 |
| Adrenergic receptor alpha-1 | Ki | = | 140.0 | nM | 6.85 | Inhibition constant against alpha adrenergic receptor | 16220969 |
| D(2) dopamine receptor | Ki | = | 291.0 | nM | 6.54 | Inhibition constant against dopamine receptor D2 | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16220969 | 10.1021/jm058225d | 5-hydroxytryptamine receptor 1D | 1 |
| 16220969 | 10.1021/jm058225d | 5-hydroxytryptamine receptor 1B | 1 |
| 16220969 | 10.1021/jm058225d | Sodium-dependent serotonin transporter | 1 |
| 16220969 | 10.1021/jm058225d | Adrenergic receptor alpha-1 | 1 |
| 16220969 | 10.1021/jm058225d | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine