Compound Detail
CHEMBL4475065
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COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5)c5ccccn5c4=O)C3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4475065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQXSJGKGGTZIHQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.28
ALogP
6
HBA
1
HBD
71.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.61 | 6.61 | 248.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.58 | 6.58 | 261.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 248.0 | nM | 6.61 | Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60... | 30703658 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 261.0 | nM | 6.58 | Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed i... | 30703658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30703658 | 10.1016/j.ejmech.2019.01.031 | Sodium-dependent serotonin transporter | 1 |
| 30703658 | 10.1016/j.ejmech.2019.01.031 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine