Compound Detail
CHEMBL2380975
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Basic Information
| ChEMBL ID | CHEMBL2380975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUIPTRFLVUMEKQ-JSGCOSHPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
3.14
ALogP
2
HBA
2
HBD
51.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 4.3 | nM | 8.37 | Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane... | 23578689 |
| Sodium-dependent dopamine transporter | IC50 | = | 750.0 | nM | 6.12 | Displacement of [3H]WIN-35428 form human DAT expressed in HEK293 cell membranes | 23578689 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 3700.0 | nM | 5.43 | Displacement of [3H]nisoxetine from human NET expressed in HEK293 cell membranes | 23578689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23578689 | 10.1016/j.bmcl.2013.03.045 | Unchecked | 2 |
| 23578689 | 10.1016/j.bmcl.2013.03.045 | Sodium-dependent dopamine transporter | 2 |
| 23578689 | 10.1016/j.bmcl.2013.03.045 | Sodium-dependent noradrenaline transporter | 2 |
| 23578689 | 10.1016/j.bmcl.2013.03.045 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine