Compound Detail
CHEMBL4472972
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Cc1ccccc1-c1c2n(c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c1=O)CCCC2
Basic Information
| ChEMBL ID | CHEMBL4472972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQQOMSRYILKVML-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
5.60
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.88 | 6.88 | 133.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.85 | 6.85 | 142.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 133.0 | nM | 6.88 | Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 ... | 31325785 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 142.0 | nM | 6.85 | Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cel... | 31325785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31325785 | 10.1016/j.ejmech.2019.07.027 | 5-hydroxytryptamine receptor 1A | 1 |
| 31325785 | 10.1016/j.ejmech.2019.07.027 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine