Compound Detail
CHEMBL189082
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Basic Information
| ChEMBL ID | CHEMBL189082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOWZYYMLAYACEW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
4.60
ALogP
3
HBA
2
HBD
47.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.04 | 7.995 | 9.1 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.36 | 6.36 | 434.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 9.1 | nM | 8.04 | Concentration required to inhibit [3H]DA (dopamine) uptake into rat striatal syn... | 15456254 |
| Sodium-dependent dopamine transporter | IC50 | = | 11.2 | nM | 7.95 | Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum | 15456254 |
| Sodium-dependent serotonin transporter | IC50 | = | 434.0 | nM | 6.36 | Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral co... | 15456254 |
| Norepinephrine transporter | IC50 | = | 1670.0 | nM | 5.78 | Inhibition of [3H]nisoxetine binding to norepinephrine transporter of rat cerebr... | 15456254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456254 | 10.1021/jm049796t | Sodium-dependent dopamine transporter | 3 |
| 15456254 | 10.1021/jm049796t | Sodium-dependent serotonin transporter | 1 |
| 15456254 | 10.1021/jm049796t | Norepinephrine transporter | 1 |
| 15456254 | 10.1021/jm049796t | No relevant target | 1 |
| 15456254 | 10.1021/jm049796t | Monoamine transporters; serotonin & dopamine | 1 |
| 15456254 | 10.1021/jm049796t | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine