Compound Detail
CHEMBL3883620
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O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
Basic Information
| ChEMBL ID | CHEMBL3883620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDYOZLWYBAEKHN-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.8
MW (Da)
4.25
ALogP
7
HBA
1
HBD
60.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.98
Ki 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.98 | 4.98 | 10550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 39.0 | nM | 7.41 | Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK... | 27560283 |
| Cholinesterase | IC50 | = | 10550.0 | nM | 4.98 | Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthio... | 27560283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27560283 | 10.1016/j.ejmech.2016.08.016 | 5-hydroxytryptamine receptor 6 | 1 |
| 27560283 | 10.1016/j.ejmech.2016.08.016 | Cholinesterase | 1 |
| 27560283 | 10.1016/j.ejmech.2016.08.016 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine