Compound Detail
CHEMBL4451635
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COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)CC(c5c[nH]c6ccc(OC)cc56)C4=O)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4451635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUKSKPMBVYFYDT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.78
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.16 | 7.16 | 68.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.96 | 6.96 | 111.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 68.7 | nM | 7.16 | Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cel... | 31586817 |
| Sodium-dependent serotonin transporter | Ki | = | 111.0 | nM | 6.96 | Displacement of [3H]-imipramine from human serotonin transporter expressed in HE... | 31586817 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31586817 | 10.1016/j.ejmech.2019.111736 | Sodium-dependent serotonin transporter | 1 |
| 31586817 | 10.1016/j.ejmech.2019.111736 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine