Compound Detail
CHEMBL1215762
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Basic Information
| ChEMBL ID | CHEMBL1215762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLWGDFBBAVXEAS-MDZDMXLPSA-N |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
6.11
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.03
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.08 | 6.08 | 836.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Transporter CHEMBL6184 | Ki | 4.94 | 4.94 | 11400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.915 | hr | Homo sapiens |
| T1/2 | 0.6217 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 9.32 | nM | 8.03 | Displacement of [3H]citalopram from SERT in rat brain stem by scintillation coun... | 20672825 |
| Sodium-dependent dopamine transporter | Ki | = | 836.0 | nM | 6.08 | Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation c... | 20672825 |
| Sodium-dependent serotonin transporter | IC50 | = | 3400.0 | nM | 5.47 | Allosteric modulation at wild-type human SERT site S2 expressed in african green... | 24237160 |
| Transporter | Ki | = | 11400.0 | nM | 4.94 | Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation c... | 20672825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24237160 | 10.1021/jm4014136 | Sodium-dependent serotonin transporter | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine