Compound Detail
CHEMBL4444030
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
Cl.NS(=O)(=O)c1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4444030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUACSFKLZDKSNQ-DCJTZURGSA-N |
| Parent Compound | CHEMBL4596270 |
| Active Moiety | CHEMBL4596270 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
4.37
ALogP
9
HBA
2
HBD
137.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.41 | 7.41 | 38.9 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.09 | 6.09 | 807.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.59 | 4.59 | 25700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 38.9 | nM | 7.41 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-... | 30771604 |
| Acetylcholinesterase | IC50 | = | 807.0 | nM | 6.09 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 30771604 |
| Acetylcholinesterase | IC50 | = | 1110.0 | nM | 5.96 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 30771604 |
| Unchecked | IC50 | = | 16400.0 | nM | 4.79 | Toxicity in mouse neuronal cells assessed as reduction in cell viability incubat... | 30771604 |
| HepG2 | IC50 | = | 25700.0 | nM | 4.59 | Cytotoxicity against human HepG2 cell assessed as reduction in cell viability in... | 30771604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Acetylcholinesterase | 2 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | HepG2 | 2 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Unchecked | 2 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Cholinesterase | 1 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine