Compound Detail
CHEMBL5419243
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CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
Basic Information
| ChEMBL ID | CHEMBL5419243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUHRNUPLCHHVBN-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5499634 |
| Active Moiety | CHEMBL5499634 |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
4.99
ALogP
8
HBA
0
HBD
88.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.82
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 9.82 | 9.595 | 0.1 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 4.46 | 4.46 | 35000.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.215 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 0.15 | nM | 9.82 | Mixed competitive inhibition of human AChE assessed as inhibition of constant by... | 36462442 |
| Acetylcholinesterase | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human AChE using acetylthiocholine as substrate preincubated for 5... | 36462442 |
| Acetylcholinesterase | Ki | = | 0.43 | nM | 9.37 | Mixed uncompetitive inhibition of human AChE assessed as inhibition of constant ... | 36462442 |
| Cholinesterase | Ki | = | 35000.0 | nM | 4.46 | Mixed competitive inhibition of human BChE assessed as inhibition of constant by... | 36462442 |
| Cholinesterase | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of human BChE using butyrylthiocholine as substrate preincubated for ... | 36462442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36462442 | 10.1016/j.ejmech.2022.114949 | Acetylcholinesterase | 7 |
| 36462442 | 10.1016/j.ejmech.2022.114949 | Rattus norvegicus | 5 |
| 36462442 | 10.1016/j.ejmech.2022.114949 | Cholinesterase | 2 |
| 36462442 | 10.1016/j.ejmech.2022.114949 | ADMET | 1 |
| 36462442 | 10.1016/j.ejmech.2022.114949 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine