Compound Detail
CHEMBL5206469
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1CC(c2ccc(OC(=O)N3CCOCC3)cc2)Oc2cc(OC(=O)N3CCOCC3)cc(O)c21
Basic Information
| ChEMBL ID | CHEMBL5206469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFNAXFXDUDLZDQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
2.76
ALogP
9
HBA
1
HBD
124.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.63 | 4.63 | 23600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for... | 35065231 |
| Butyrylcholinesterase | IC50 | = | 23600.0 | nM | 4.63 | 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