Compound Detail
CHEMBL480935
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CC(C)n1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21
Basic Information
| ChEMBL ID | CHEMBL480935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCJOXOPCIUQSKW-PSWAGMNNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
6.42
ALogP
4
HBA
1
HBD
51.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.42 | 7.42 | 38.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.16 | 6.16 | 694.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 38.5 | nM | 7.42 | Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site | 18571421 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 694.2 | nM | 6.16 | 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