Compound Detail
CHEMBL505592
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Basic Information
| ChEMBL ID | CHEMBL505592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROTDEDNYANYXDF-PMACEKPBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
3.70
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.33 | 6.33 | 463.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 3.68 | nM | 8.43 | Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells | 19067522 |
| Sodium-dependent serotonin transporter | Ki | = | 463.0 | nM | 6.33 | Displacement of [3H]citalopram from human SERT receptor expressed in HEK293 cell... | 19067522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19067522 | 10.1021/jm800817h | Unchecked | 2 |
| 19067522 | 10.1021/jm800817h | No relevant target | 1 |
| 19067522 | 10.1021/jm800817h | Sodium-dependent dopamine transporter | 1 |
| 19067522 | 10.1021/jm800817h | Sodium-dependent serotonin transporter | 1 |
| 19067522 | 10.1021/jm800817h | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine