Compound Detail
CHEMBL104673
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Basic Information
| ChEMBL ID | CHEMBL104673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJAUMTXFZLAGOI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
4.50
ALogP
3
HBA
1
HBD
29.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.92 | 5.92 | 1205.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.69 | 5.69 | 2038.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5383 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.33 | nM | 9.48 | In vitro binding affinity on cloned Serotonin transporter | 10956218 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1205.0 | nM | 5.92 | In vitro binding affinity on cloned Norepinephrine transporter | 10956218 |
| Sodium-dependent dopamine transporter | Ki | = | 2038.0 | nM | 5.69 | In vitro binding affinity on cloned Dopamine transporter | 10956218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956218 | 10.1021/jm000079i | Rattus norvegicus | 28 |
| 10956218 | 10.1021/jm000079i | Sodium-dependent serotonin transporter | 1 |
| 10956218 | 10.1021/jm000079i | Sodium-dependent noradrenaline transporter | 1 |
| 10956218 | 10.1021/jm000079i | Sodium-dependent dopamine transporter | 1 |
| 10956218 | 10.1021/jm000079i | ADMET | 1 |
| 10956218 | 10.1021/jm000079i | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine