Compound Detail
CHEMBL137718
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Basic Information
| ChEMBL ID | CHEMBL137718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCEOQSGAJFHDBK-QPJJXVBHSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
6.89
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Ki 2 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.38 | 7.38 | 41.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.57 | 6.57 | 271.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 0.45 | nM | 9.35 | Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radiol... | 12213078 |
| Sodium-dependent dopamine transporter | IC50 | = | 41.4 | nM | 7.38 | Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-3542... | 9513598 |
| Sodium-dependent serotonin transporter | Ki | = | 47.0 | nM | 7.33 | Binding affinity for serotonin transporter (SERT) using [125I]RTI-55 | 12213078 |
| Sodium-dependent serotonin transporter | IC50 | = | 271.2 | nM | 6.57 | Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-cital... | 9513598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213078 | 10.1021/jm020264r | Sodium-dependent serotonin transporter | 2 |
| 12213078 | 10.1021/jm020264r | Sodium-dependent dopamine transporter | 1 |
| 9513598 | 10.1021/jm970595h | Sodium-dependent dopamine transporter | 1 |
| 9513598 | 10.1021/jm970595h | Sodium-dependent serotonin transporter | 1 |
| 9513598 | 10.1021/jm970595h | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine