Compound Detail
CHEMBL205028
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Basic Information
| ChEMBL ID | CHEMBL205028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYMIOQDNASQILW-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
302.2
MW (Da)
4.73
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.28
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.6 | 5.6 | 2520.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.29 | 5.29 | 5080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 520.0 | nM | 6.28 | Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells | 16480278 |
| Sodium-dependent dopamine transporter | IC50 | = | 1190.0 | nM | 5.92 | Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells | 16480278 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 2520.0 | nM | 5.6 | Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cell... | 16480278 |
| Sodium-dependent noradrenaline transporter | Ki | = | 4200.0 | nM | 5.38 | Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells | 16480278 |
| Sodium-dependent serotonin transporter | Ki | = | 5080.0 | nM | 5.29 | Displacement of [125I]RTI-55 from human SERT 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 | 2 |
Data from ChEMBL 36 via Core Engine