Compound Detail
CHEMBL1945683
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O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL1945683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRTVRLZORAJMAP-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
3.34
ALogP
7
HBA
0
HBD
99.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.38
Ki 1 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.38 | 5.38 | 4130.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 4.23 | 4.23 | 59000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 4130.0 | nM | 5.38 | Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates aft... | 22309909 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 59000.0 | nM | 4.23 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates... | 22309909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22309909 | 10.1016/j.ejmech.2012.01.012 | Sodium-dependent serotonin transporter | 1 |
| 22309909 | 10.1016/j.ejmech.2012.01.012 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine