Compound Detail
CHEMBL442866
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NC(=O)N/N=C/c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL442866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFCXGXMRZPBKKT-WJLQVOCJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
623.6
MW (Da)
4.10
ALogP
10
HBA
2
HBD
164.8
PSA (Ų)
0.11
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.15 | 5.15 | 7070.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.31 | 4.31 | 48720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 7070.0 | nM | 5.15 | Inhibition of Electrophorus electricus AChE by Ellman's method | 17574306 |
| Cholinesterase | IC50 | = | 48720.0 | nM | 4.31 | Inhibition of horse serum BuChE by Ellman's method | 17574306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17574306 | 10.1016/j.ejmech.2007.03.018 | Acetylcholinesterase | 1 |
| 17574306 | 10.1016/j.ejmech.2007.03.018 | Cholinesterase | 1 |
| 17574306 | 10.1016/j.ejmech.2007.03.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine