Compound Detail
CHEMBL4567029
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COc1ccc2[nH]cc(C3CC(=O)N(CCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1
Basic Information
| ChEMBL ID | CHEMBL4567029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSTUCRCQYKCWRT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
4.38
ALogP
4
HBA
2
HBD
81.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.31 | 7.31 | 48.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.85 | 6.85 | 141.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 48.7 | nM | 7.31 | Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cel... | 31586817 |
| Sodium-dependent serotonin transporter | Ki | = | 141.8 | nM | 6.85 | 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