Compound Detail
CHEMBL4872514
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
COc1cc(CNC(=O)CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccn1
Basic Information
| ChEMBL ID | CHEMBL4872514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REJJQNQSWRYGAY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
561.2
MW (Da)
7.75
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.9 | 8.9 | 1.2 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.05 | 7.05 | 88.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1.25 | nM | 8.9 | Inhibition of human recombinant AChE using acetylthiocholine iodide as a substra... | 34418785 |
| Cholinesterase | IC50 | = | 88.5 | nM | 7.05 | Inhibition of human serum BChE using butyrylthiocholine iodide as a substrate pr... | 34418785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34418785 | 10.1016/j.ejmech.2021.113779 | ADMET | 5 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Cholinesterase | 4 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Acetylcholinesterase | 3 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | No relevant target | 2 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Beta-secretase 1 | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Amyloid-beta precursor protein | 1 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Microtubule-associated protein tau | 1 |
Data from ChEMBL 36 via Core Engine