Compound Detail
CHEMBL107077
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Basic Information
| ChEMBL ID | CHEMBL107077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYOCZQPMJUZYKD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
3.49
ALogP
4
HBA
1
HBD
38.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.7 | 5.7 | 1992.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.58 | 5.58 | 2651.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3133 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.1 | nM | 8.96 | In vitro binding affinity in LLC-PK1 cells by SERT binding assay by using [125I]... | 12361398 |
| Sodium-dependent serotonin transporter | Ki | = | 1.89 | nM | 8.72 | In vitro binding affinity on cloned Serotonin transporter | 10956218 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1992.0 | nM | 5.7 | In vitro binding affinity on cloned Norepinephrine transporter | 10956218 |
| Sodium-dependent dopamine transporter | Ki | = | 2651.0 | nM | 5.58 | In vitro binding affinity on cloned Dopamine transporter | 10956218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956218 | 10.1021/jm000079i | Rattus norvegicus | 35 |
| 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 |
| 12361398 | 10.1021/jm020167y | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine