Compound Detail
CHEMBL103523
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Basic Information
| ChEMBL ID | CHEMBL103523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOCVKMWYXDRARP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
302.8
MW (Da)
4.06
ALogP
3
HBA
0
HBD
29.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.11
Ki 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 0.77 | nM | 9.11 | Inhibitory concentration required to inhibit dopamine transporter DAT was determ... | 14711303 |
| Sodium-dependent serotonin transporter | Ki | = | 8.2 | nM | 8.09 | Binding affinity towards serotonin transporter 5-HTT was determined using [3H]pa... | 14711303 |
| Norepinephrine transporter | Ki | = | 52.0 | nM | 7.28 | Binding affinity towards norepinephrine transporter was determined using [3H]nis... | 14711303 |
| Norepinephrine transporter | IC50 | = | 87.0 | nM | 7.06 | Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine r... | 14711303 |
| Sodium-dependent serotonin transporter | IC50 | = | 91.0 | nM | 7.04 | Inhibitory concentration required to inhibit serotonin transporter 5-HTT was det... | 14711303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711303 | 10.1021/jm030453p | Mus musculus | 14 |
| 14711303 | 10.1021/jm030453p | Rattus norvegicus | 6 |
| 14711303 | 10.1021/jm030453p | Norepinephrine transporter | 2 |
| 14711303 | 10.1021/jm030453p | Sodium-dependent serotonin transporter | 2 |
| 14711303 | 10.1021/jm030453p | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine