Compound Detail
CHEMBL4859103
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
CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)cc(O)c4)c3C(C1)C2
Basic Information
| ChEMBL ID | CHEMBL4859103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LODADOWHBHYNFI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
562.1
MW (Da)
7.87
ALogP
5
HBA
4
HBD
94.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.57 | 5.57 | 2710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.57 | nM | 8.59 | Inhibition of human recombinant AChE using acetylthiocholine iodide as a substra... | 34418785 |
| Cholinesterase | IC50 | = | 43.0 | nM | 7.37 | Inhibition of human serum BChE using butyrylthiocholine iodide as a substrate pr... | 34418785 |
| Beta-secretase 1 | IC50 | = | 2710.0 | nM | 5.57 | Inhibition of human recombinant BACE-1 expressed in Escherichia coli using panve... | 34418785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34418785 | 10.1016/j.ejmech.2021.113779 | Mus musculus | 13 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | ADMET | 6 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | Unchecked | 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 |
| 34418785 | 10.1016/j.ejmech.2021.113779 | HT-22 | 1 |
Data from ChEMBL 36 via Core Engine