Compound Detail
CHEMBL3409043
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CC(C)c1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL3409043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMXSXBDDJQXSOT-YTTGMZPUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.8
MW (Da)
5.46
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.39
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cel... | 25555143 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 40.0 | nM | 7.4 | Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells aft... | 25555143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25555143 | 10.1016/j.ejmech.2014.12.041 | Unchecked | 2 |
| 25555143 | 10.1016/j.ejmech.2014.12.041 | 5-hydroxytryptamine receptor 7 | 1 |
| 25555143 | 10.1016/j.ejmech.2014.12.041 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine