Compound Detail
CHEMBL396349
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COc1ccccc1N1CCN(CCc2cccc(OCCCCCOc3cccc(CCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL396349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRKHKSLETVBBMO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
693.0
MW (Da)
7.06
ALogP
8
HBA
0
HBD
49.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3223 | Ki | 8.76 | 7.84 | 1.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK2... | 20888762 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 1.74 | nM | 8.76 | Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 c... | 17517509 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 120.0 | nM | 6.92 | Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 c... | 17517509 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17517509 | 10.1016/j.bmc.2007.05.010 | 5-hydroxytryptamine receptor 7 | 2 |
| 20888762 | 10.1016/j.bmcl.2010.09.027 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine