Compound Detail
CHEMBL4285270
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CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL4285270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPOROLKKGAMOLF-UHFFFAOYSA-L |
| Parent Compound | CHEMBL4302385 |
| Active Moiety | CHEMBL4302385 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
618.9
MW (Da)
6.10
ALogP
5
HBA
0
HBD
68.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.49 | 6.49 | 323.6 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.44 | 6.44 | 363.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 323.59 | nM | 6.49 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 30108847 |
| Acetylcholinesterase | IC50 | = | 363.08 | nM | 6.44 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pret... | 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 |
Data from ChEMBL 36 via Core Engine