Compound Detail
CHEMBL191386
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CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1
Basic Information
| ChEMBL ID | CHEMBL191386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMSYVNUQWIRJRE-FSGOGVSDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
6.08
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.47 | 5.47 | 3410.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.15 | 4.15 | 70300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3410.0 | nM | 5.47 | Inhibition of recombinant human AChE | 15974596 |
| Cholinesterase | IC50 | = | 70300.0 | nM | 4.15 | Inhibition of isolated human BuChE | 15974596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974596 | 10.1021/jm049515h | Acetylcholinesterase | 2 |
| 15974596 | 10.1021/jm049515h | Cholinesterase | 1 |
| 15974596 | 10.1021/jm049515h | Cholinesterases; ACHE & BCHE | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine