Compound Detail
CHEMBL379679
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Basic Information
| ChEMBL ID | CHEMBL379679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSIUMNNVBQZCEG-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
3.09
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.17
Ki 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.52 | 7.52 | 30.2 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.17 | 7.17 | 67.9 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.5 | 6.5 | 317.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 30.2 | nM | 7.52 | Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells | 16480278 |
| Sodium-dependent dopamine transporter | IC50 | = | 67.9 | nM | 7.17 | Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells | 16480278 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 317.0 | nM | 6.5 | Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cell... | 16480278 |
| Sodium-dependent noradrenaline transporter | Ki | = | 4000.0 | nM | 5.4 | Displacement of [125I]RTI-55 from human NET 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 noradrenaline transporter | 2 |
| 16480278 | 10.1021/jm050797a | Sodium-dependent serotonin 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 |
| 19442525 | 10.1016/j.bmc.2009.04.057 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine