Compound Detail
CHEMBL3094159
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CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN(C)CCCC3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)ccc21
Basic Information
| ChEMBL ID | CHEMBL3094159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVWATSQEKUHFAQ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
7.64
ALogP
5
HBA
0
HBD
48.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.31
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.52 | 7.52 | 30.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8717 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 30.2 | nM | 7.52 | Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 b... | 24237160 |
| Sodium-dependent serotonin transporter | IC50 | = | 4900.0 | nM | 5.31 | Allosteric modulation at wild-type human SERT site S2 expressed in african green... | 24237160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24237160 | 10.1021/jm4014136 | Sodium-dependent serotonin transporter | 4 |
| 24237160 | 10.1021/jm4014136 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine