Compound Detail
CHEMBL4633748
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[O-][S+](CCN1CCN(C[C@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4633748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MACFTPBZAOCTFN-SDTLAYBJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
4.02
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.48 | 6.48 | 331.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 4.73 | 4.73 | 18700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 3.63 | nM | 8.44 | Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes i... | 31661268 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 331.0 | nM | 6.48 | Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex m... | 31661268 |
| Sodium-dependent serotonin transporter | Ki | = | 18700.0 | nM | 4.73 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... | 31661268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Sodium-dependent dopamine transporter | 1 |
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Sodium-dependent serotonin transporter | 1 |
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Sigma non-opioid intracellular receptor 1 | 1 |
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Unchecked | 1 |
| 31661268 | 10.1021/acs.jmedchem.9b01188 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31661268 | 10.1021/acs.jmedchem.9b01188 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine