Compound Detail
CHEMBL2112762
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Basic Information
| ChEMBL ID | CHEMBL2112762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTNMIAPGRFQODN-YHNBSYBMSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
245.4
MW (Da)
2.55
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.46
IC50 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.46 | 5.46 | 3490.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.39 | 5.39 | 4040.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 4.78 | 4.78 | 16800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 3490.0 | nM | 5.46 | Affinity for dopamine transporter was assessed by the ability to displace [3H]WI... | 11881989 |
| Rattus norvegicus | IC50 | = | 4040.0 | nM | 5.39 | Ability to inhibit [3H]dopamine uptake was measured in a chopped tissue assay | 11881989 |
| Sodium-dependent serotonin transporter | Ki | = | 16000.0 | nM | 4.8 | Binding affinity for serotonin transporter is assessed from the ability to displ... | 11881989 |
| Norepinephrine transporter | Ki | = | 16800.0 | nM | 4.78 | Binding affinity for Norepinephrine transporter is assessed from the ability to ... | 11881989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881989 | 10.1021/jm010453u | Rattus norvegicus | 4 |
| 11881989 | 10.1021/jm010453u | Sodium-dependent dopamine transporter | 1 |
| 11881989 | 10.1021/jm010453u | Sodium-dependent serotonin transporter | 1 |
| 11881989 | 10.1021/jm010453u | Norepinephrine transporter | 1 |
| 11881989 | 10.1021/jm010453u | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine