Compound Detail
CHEMBL4064920
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 | CHEMBL4064920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPYCHHDRLHJRBK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4117931 |
| Active Moiety | CHEMBL4117931 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
3.74
ALogP
3
HBA
0
HBD
19.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human serum BuChE using butylthiocholine chloride as substrate pre... | 28242549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35421657 | 10.1016/j.ejmech.2022.114360 | Staphylococcus aureus | 5 |
| 35421657 | 10.1016/j.ejmech.2022.114360 | Enterococcus faecium | 3 |
| 35421657 | 10.1016/j.ejmech.2022.114360 | Escherichia coli | 3 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | No relevant target | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Acetylcholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Cholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Amyloid-beta precursor protein | 1 |
| 35421657 | 10.1016/j.ejmech.2022.114360 | Staphylococcus epidermidis | 1 |
| 35421657 | 10.1016/j.ejmech.2022.114360 | Bacillus subtilis | 1 |
| 35421657 | 10.1016/j.ejmech.2022.114360 | Enterococcus faecalis | 1 |
| 35421657 | 10.1016/j.ejmech.2022.114360 | Acinetobacter baumannii | 1 |
| 35421657 | 10.1016/j.ejmech.2022.114360 | Pseudomonas aeruginosa | 1 |
| 35421657 | 10.1016/j.ejmech.2022.114360 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine