Compound Detail
CHEMBL377498
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Basic Information
| ChEMBL ID | CHEMBL377498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQKRARPXRCZXGV-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
300.2
MW (Da)
4.44
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.41
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.07 | 5.07 | 8440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 1780.0 | nM | 5.75 | Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells | 16480278 |
| Sodium-dependent serotonin transporter | Ki | = | 3900.0 | nM | 5.41 | Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells | 16480278 |
| Sodium-dependent dopamine transporter | Ki | = | 8440.0 | nM | 5.07 | Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells | 16480278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16480278 | 10.1021/jm050797a | Sodium-dependent dopamine transporter | 2 |
| 16480278 | 10.1021/jm050797a | Sodium-dependent serotonin transporter | 2 |
| 16480278 | 10.1021/jm050797a | Sodium-dependent noradrenaline transporter | 1 |
| 16480278 | 10.1021/jm050797a | 5-hydroxytryptamine receptor 1A | 1 |
| 16480278 | 10.1021/jm050797a | 5-hydroxytryptamine receptor 1B | 1 |
| 16480278 | 10.1021/jm050797a | 5-hydroxytryptamine receptor 2C | 1 |
| 16480278 | 10.1021/jm050797a | D(1A) dopamine receptor | 1 |
| 16480278 | 10.1021/jm050797a | D(2) dopamine receptor | 1 |
| 16480278 | 10.1021/jm050797a | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine