Compound Detail
CHEMBL103936
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Basic Information
| ChEMBL ID | CHEMBL103936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKSUKRWKVAZHJI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
4.29
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.39
IC50 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.39 | 5.39 | 4060.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 4.33 | 4.33 | 46700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 145.0 | nM | 6.84 | Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... | 10956207 |
| Sodium-dependent dopamine transporter | Ki | = | 4060.0 | nM | 5.39 | Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane | 17446076 |
| Sodium-dependent serotonin transporter | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus ... | 10956207 |
| Sodium-dependent noradrenaline transporter | Ki | = | 46700.0 | nM | 4.33 | Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane | 17446076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17446076 | 10.1016/j.bmc.2007.03.069 | Sodium-dependent dopamine transporter | 2 |
| 17446076 | 10.1016/j.bmc.2007.03.069 | Sodium-dependent serotonin transporter | 2 |
| 17446076 | 10.1016/j.bmc.2007.03.069 | Sodium-dependent noradrenaline transporter | 2 |
| 10956207 | 10.1021/jm000191g | Sodium-dependent dopamine transporter | 1 |
| 10956207 | 10.1021/jm000191g | Sodium-dependent serotonin transporter | 1 |
| 10956207 | 10.1021/jm000191g | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine