Compound Detail
CHEMBL3884858
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O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
Basic Information
| ChEMBL ID | CHEMBL3884858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVMOLXHRHHMTTI-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
607.8
MW (Da)
6.71
ALogP
7
HBA
1
HBD
70.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.74
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.74 | 7.74 | 18.2 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 7.67 | 7.67 | 21.3 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK... | 27560283 |
| Acetylcholinesterase | IC50 | = | 18.2 | nM | 7.74 | Inhibition of human recombinant AChE preincubated for 5 mins followed by acetylt... | 27560283 |
| Cholinesterase | IC50 | = | 21.3 | nM | 7.67 | Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthio... | 27560283 |
| Acetylcholinesterase | IC50 | = | 57.0 | nM | 7.24 | Inhibition of electric eel AChE preincubated for 5 mins followed by acetylthioch... | 27560283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27560283 | 10.1016/j.ejmech.2016.08.016 | Acetylcholinesterase | 3 |
| 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine