Compound Detail
CHEMBL1099179
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Basic Information
| ChEMBL ID | CHEMBL1099179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRUIIAQNNWQJPW-GOSISDBHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
336.9
MW (Da)
3.37
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.76 | 6.76 | 175.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human NET transfected in MDCK-Net6 cells | 20378347 |
| Sodium-dependent dopamine transporter | IC50 | = | 175.0 | nM | 6.76 | Displacement of [3H]WIN-35428 form human DAT expressed in CHO cell membranes | 20378347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20378347 | 10.1016/j.bmcl.2010.03.059 | Sodium-dependent noradrenaline transporter | 2 |
| 20378347 | 10.1016/j.bmcl.2010.03.059 | Sodium-dependent dopamine transporter | 1 |
| 20378347 | 10.1016/j.bmcl.2010.03.059 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine