Compound Detail
CHEMBL223166
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Basic Information
| ChEMBL ID | CHEMBL223166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZGJHBJKODTIQM-ROUUACIJSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
2.80
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 9.02 | 8.7133 | 0.9 | 3 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.73 | 6.73 | 185.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 0.95 | nM | 9.02 | Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells | 17983754 |
| Sodium-dependent noradrenaline transporter | Ki | = | 0.95 | nM | 9.02 | Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells | 19067522 |
| Sodium-dependent noradrenaline transporter | Ki | = | 7.93 | nM | 8.1 | Binding affinity at NET | 17123820 |
| Sodium-dependent serotonin transporter | Ki | = | 185.0 | nM | 6.73 | Displacement of [3H]citalopram from human SERT expressed in HEK293 cells | 17983754 |
| Sodium-dependent serotonin transporter | Ki | = | 185.0 | nM | 6.73 | Displacement of [3H]citalopram from human SERT receptor expressed in HEK293 cell... | 19067522 |
| Sodium-dependent dopamine transporter | Ki | = | 2000.0 | nM | 5.7 | Displacement of [125I]RTI-55 from human DAT receptor expressed in canine kidney ... | 19067522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17983754 | 10.1016/j.bmc.2007.10.025 | Unchecked | 2 |
| 19067522 | 10.1021/jm800817h | Unchecked | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 17123820 | 10.1016/j.bmc.2006.10.065 | Sodium-dependent noradrenaline transporter | 1 |
| 17983754 | 10.1016/j.bmc.2007.10.025 | Sodium-dependent noradrenaline transporter | 1 |
| 17983754 | 10.1016/j.bmc.2007.10.025 | Sodium-dependent serotonin transporter | 1 |
| 17983754 | 10.1016/j.bmc.2007.10.025 | Sodium-dependent dopamine transporter | 1 |
| 19067522 | 10.1021/jm800817h | Sodium-dependent dopamine transporter | 1 |
| 19067522 | 10.1021/jm800817h | Sodium-dependent serotonin transporter | 1 |
| 19067522 | 10.1021/jm800817h | Sodium-dependent noradrenaline transporter | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine