Compound Detail
CHEMBL5200353
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O=C1CC(c2ccc(OC(=O)N(c3ccccc3)c3ccccc3)cc2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)cc(O)c21
Basic Information
| ChEMBL ID | CHEMBL5200353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYJZTOYKJAHJFE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
662.7
MW (Da)
9.77
ALogP
7
HBA
1
HBD
105.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.6 | 4.6 | 25200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 18200.0 | nM | 4.74 | Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for... | 35065231 |
| Butyrylcholinesterase | IC50 | = | 25200.0 | nM | 4.6 | Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as subs... | 35065231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35065231 | 10.1016/j.bmcl.2022.128574 | No relevant target | 1 |
| 35065231 | 10.1016/j.bmcl.2022.128574 | Acetylcholinesterase | 1 |
| 35065231 | 10.1016/j.bmcl.2022.128574 | Butyrylcholinesterase | 1 |
| 35065231 | 10.1016/j.bmcl.2022.128574 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine