Compound Detail
CHEMBL1215761
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Basic Information
| ChEMBL ID | CHEMBL1215761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDRRURQANSXWJL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
5.19
ALogP
3
HBA
1
HBD
38.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.98 | 7.98 | 10.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.77 | 5.77 | 1690.0 | 1 |
| Transporter CHEMBL6184 | Ki | 5.42 | 5.42 | 3820.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7183 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 10.4 | nM | 7.98 | Displacement of [3H]citalopram from SERT in rat brain stem by scintillation coun... | 20672825 |
| Sodium-dependent serotonin transporter | Ki | = | 390.0 | nM | 6.41 | Inhibition of [3H]5-HT uptake at human SERT expressed in COS7 cells after 3 mins... | 23168018 |
| Sodium-dependent dopamine transporter | Ki | = | 1690.0 | nM | 5.77 | Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation c... | 20672825 |
| Transporter | Ki | = | 3820.0 | nM | 5.42 | Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation c... | 20672825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20672825 | 10.1021/jm1005034 | Unchecked | 2 |
| 20672825 | 10.1021/jm1005034 | Sodium-dependent serotonin transporter | 1 |
| 20672825 | 10.1021/jm1005034 | Transporter | 1 |
| 20672825 | 10.1021/jm1005034 | Sodium-dependent dopamine transporter | 1 |
| 23168018 | 10.1016/j.bmcl.2012.10.089 | Sodium-dependent noradrenaline transporter | 1 |
| 23168018 | 10.1016/j.bmcl.2012.10.089 | Sodium-dependent dopamine transporter | 1 |
| 23168018 | 10.1016/j.bmcl.2012.10.089 | Sodium-dependent serotonin transporter | 1 |
| 24237160 | 10.1021/jm4014136 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine