Compound Detail
CHEMBL3099494
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Fc1ccc(C(c2ccc(F)cc2)[C@@H]2CC[C@H](NCc3ccc4c(c3)CCO4)CO2)cc1
Basic Information
| ChEMBL ID | CHEMBL3099494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAVJQCBHZFZKNS-AHWVRZQESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
5.37
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Transporter CHEMBL6184 | Ki | 8.21 | 8.21 | 6.1 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.95 | 7.95 | 11.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 3.0 | nM | 8.52 | Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins | 24315194 |
| Transporter | Ki | = | 6.1 | nM | 8.21 | Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins | 24315194 |
| Sodium-dependent dopamine transporter | Ki | = | 11.2 | nM | 7.95 | Displacement of [3H]-dopamine from rat striatum DAT after 5 mins | 24315194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24315194 | 10.1016/j.bmc.2013.11.017 | Transporter | 1 |
| 24315194 | 10.1016/j.bmc.2013.11.017 | Sodium-dependent serotonin transporter | 1 |
| 24315194 | 10.1016/j.bmc.2013.11.017 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine