Compound Detail
CHEMBL256058
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Basic Information
| ChEMBL ID | CHEMBL256058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBLALPDUHCRAKZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
227.3
MW (Da)
3.54
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 70.0 | nM | 7.16 | Inhibition of [3H]NA uptake at human NA transporter expressed in HEK293 cells | 18240382 |
| Sodium-dependent serotonin transporter | IC50 | = | 660.0 | nM | 6.18 | Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells | 18240382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Sodium-dependent serotonin transporter | 1 |
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Sodium-dependent noradrenaline transporter | 1 |
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Liver microsomes | 1 |
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18240382 | 10.1016/j.bmcl.2007.11.080 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine