Compound Detail
CHEMBL603904
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COc1ccc(C(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL603904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWOJIBUJJTZEOC-ZERQICDMSA-N |
| Parent Compound | CHEMBL1198429 |
| Active Moiety | CHEMBL1198429 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
6.11
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.69 | 5.69 | 2040.0 | 1 |
| Synaptic vesicular amine transporter CHEMBL4828 | Ki | 5.53 | 5.53 | 2980.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.74 | 4.74 | 18400.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 4.71 | 4.71 | 19300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 2040.0 | nM | 5.69 | Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by li... | 20036131 |
| Synaptic vesicular amine transporter | Ki | = | 2980.0 | nM | 5.53 | Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scinti... | 20036131 |
| Sodium-dependent dopamine transporter | Ki | = | 3800.0 | nM | 5.42 | Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid ... | 20036131 |
| Unchecked | Ki | = | 18400.0 | nM | 4.74 | Displacement of [3H]MLA from alpha7 nAChR in rat brain homogenate by liquid scin... | 20036131 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 19300.0 | nM | 4.71 | Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by l... | 20036131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20036131 | 10.1016/j.bmc.2009.12.002 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 20036131 | 10.1016/j.bmc.2009.12.002 | Unchecked | 2 |
| 20036131 | 10.1016/j.bmc.2009.12.002 | Sodium-dependent serotonin transporter | 2 |
| 20036131 | 10.1016/j.bmc.2009.12.002 | Sodium-dependent dopamine transporter | 2 |
| 20036131 | 10.1016/j.bmc.2009.12.002 | Synaptic vesicular amine transporter | 1 |
Data from ChEMBL 36 via Core Engine