Compound Detail
CHEMBL493455
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Cn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(F)ccc21
Basic Information
| ChEMBL ID | CHEMBL493455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKCXSHHVYOXEJX-XUTJKUGGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
5.65
ALogP
3
HBA
1
HBD
27.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.17 | 7.17 | 67.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 67.5 | nM | 7.17 | Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site | 18571421 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 90.0 | nM | 7.05 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells | 18571421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18571421 | 10.1016/j.bmc.2008.05.075 | Sodium-dependent serotonin transporter | 1 |
| 18571421 | 10.1016/j.bmc.2008.05.075 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine