Compound Detail
CHEMBL4447258
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Cl.O=[N+]([O-])c1cccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)c1
Basic Information
| ChEMBL ID | CHEMBL4447258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QITWJESFLCUKMK-KZALGFBESA-N |
| Parent Compound | CHEMBL4596976 |
| Active Moiety | CHEMBL4596976 |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
5.63
ALogP
9
HBA
1
HBD
120.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.32 | 7.32 | 48.2 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.13 | 5.84 | 74.9 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.3 | 4.3 | 50100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 48.2 | nM | 7.32 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-... | 30771604 |
| Acetylcholinesterase | IC50 | = | 66.0 | nM | 7.18 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 30771604 |
| Unchecked | IC50 | = | 74.9 | nM | 7.13 | Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as su... | 30771604 |
| Acetylcholinesterase | IC50 | = | 1460.0 | nM | 5.84 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 30771604 |
| Unchecked | IC50 | = | 28000.0 | nM | 4.55 | Toxicity in mouse neuronal cells assessed as reduction in cell viability incubat... | 30771604 |
| HepG2 | IC50 | = | 50100.0 | nM | 4.3 | 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 | Unchecked | 3 |
| 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 | Cholinesterase | 1 |
| 30771604 | 10.1016/j.ejmech.2019.02.012 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine