Compound Detail
CHEMBL4287748
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C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4287748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHBYMMLXSGUTDF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4301979 |
| Active Moiety | CHEMBL4301979 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.8
MW (Da)
6.48
ALogP
5
HBA
1
HBD
55.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 9.81 | 9.81 | 0.2 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.49 | 4.49 | 32200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.1549 | nM | 9.81 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pret... | 30108847 |
| Acetylcholinesterase | IC50 | = | 1.778 | nM | 8.75 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 30108847 |
| Cholinesterase | IC50 | = | 1.778 | nM | 8.75 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 30108847 |
| Cholinesterase | IC50 | = | 1.82 | nM | 8.74 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pret... | 30108847 |
| HepG2 | IC50 | = | 32200.0 | nM | 4.49 | Cytotoxicity against human HepG2 cells after 72 hrs by alamar blue assay | 30108847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108847 | 10.1039/C7MD00149E | Acetylcholinesterase | 2 |
| 30108847 | 10.1039/C7MD00149E | Cholinesterase | 2 |
| 30108847 | 10.1039/C7MD00149E | HepG2 | 1 |
| 30108847 | 10.1039/C7MD00149E | No relevant target | 1 |
| 30108847 | 10.1039/C7MD00149E | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine