Compound Detail
CHEMBL199585
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O=C(CCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL199585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULGJWNIHLSLQPZ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
7.62
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of AchE from bovine erythrocytes | 16420031 |
| Cholinesterase | IC50 | = | 7.8 | nM | 8.11 | Inhibition of human BuChE | 16420031 |
| Butyrylcholinesterase | IC50 | = | 85.0 | nM | 7.07 | Inhibition of BuChE from horse serum | 16420031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420031 | 10.1021/jm050746d | Acetylcholinesterase | 2 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase | 2 |
| 16420031 | 10.1021/jm050746d | Butyrylcholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | Cholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | Cholinesterases; ACHE & BCHE | 1 |
| 18181565 | 10.1021/jm7009364 | Acetylcholinesterase | 1 |
| 18181565 | 10.1021/jm7009364 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine