Compound Detail
CHEMBL49736
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Basic Information
| ChEMBL ID | CHEMBL49736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZTWXAFPFTWJHZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
304.8
MW (Da)
4.48
ALogP
3
HBA
1
HBD
28.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.72 | 6.72 | 189.0 | 1 |
| Rattus norvegicus CHEMBL376 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.85 | 5.85 | 1410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | Ki | = | 36.0 | nM | 7.44 | Compound was tested for the inhibition of norepinephrine [3H]NE reuptake into ra... | 12067559 |
| Sodium-dependent dopamine transporter | Ki | = | 189.0 | nM | 6.72 | Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporte... | 12067559 |
| Rattus norvegicus | Ki | = | 210.0 | nM | 6.68 | Compound was tested for the inhibition of [3H]-DA reuptake into rat striatal tis... | 12067559 |
| Sodium-dependent serotonin transporter | Ki | = | 1410.0 | nM | 5.85 | Compound was tested for the inhibition of serotonin [3H]SER reuptake into rat fo... | 12067559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12067559 | 10.1016/s0960-894x(02)00243-3 | Norepinephrine transporter | 3 |
| 12067559 | 10.1016/s0960-894x(02)00243-3 | Sodium-dependent dopamine transporter | 1 |
| 12067559 | 10.1016/s0960-894x(02)00243-3 | Rattus norvegicus | 1 |
| 12067559 | 10.1016/s0960-894x(02)00243-3 | Sodium-dependent serotonin transporter | 1 |
| 12067559 | 10.1016/s0960-894x(02)00243-3 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine