Compound Detail
CHEMBL493037
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c1cc(N2CCN([C@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)c2cc[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL493037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKKXQKIYTJVFFJ-BGYRXZFFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
5.50
ALogP
2
HBA
2
HBD
38.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.61 | 5.61 | 2430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 32.0 | nM | 7.5 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells | 18571421 |
| Sodium-dependent serotonin transporter | Ki | = | 38.0 | nM | 7.42 | Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site | 18571421 |
| Unchecked | Ki | = | 2430.0 | nM | 5.61 | Displacement of 3H]paroxetine from rat cortical adrenergic alpha1 receptor | 18571421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18571421 | 10.1016/j.bmc.2008.05.075 | 5-hydroxytryptamine receptor 1A | 2 |
| 18571421 | 10.1016/j.bmc.2008.05.075 | Sodium-dependent serotonin transporter | 1 |
| 18571421 | 10.1016/j.bmc.2008.05.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine