Compound Detail
CHEMBL4850938
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
Basic Information
| ChEMBL ID | CHEMBL4850938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUTGPFSWZCDEEC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
3.22
ALogP
7
HBA
1
HBD
105.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 5.81 | 5.81 | 1560.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.91 | 4.91 | 12180.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.58 | 4.58 | 26500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 1560.0 | nM | 5.81 | Antioxidant activity assessed as hydroxyl radical scavenging activity | 34391893 |
| Cholinesterase | IC50 | = | 12180.0 | nM | 4.91 | Inhibition of equine serum BuChE by Ellman's method | 34391893 |
| Acetylcholinesterase | IC50 | = | 14200.0 | nM | 4.85 | Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for... | 35065231 |
| Acetylcholinesterase | IC50 | = | 23900.0 | nM | 4.62 | Inhibition of electric eel AChE by Ellman's method | 34391893 |
| Butyrylcholinesterase | IC50 | = | 26500.0 | nM | 4.58 | Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as subs... | 35065231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391893 | 10.1016/j.bmcl.2021.128316 | No relevant target | 8 |
| 34391893 | 10.1016/j.bmcl.2021.128316 | Acetylcholinesterase | 1 |
| 34391893 | 10.1016/j.bmcl.2021.128316 | Cholinesterase | 1 |
| 34391893 | 10.1016/j.bmcl.2021.128316 | Unchecked | 1 |
| 34391893 | 10.1016/j.bmcl.2021.128316 | Amyloid-beta precursor protein | 1 |
| 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