Compound Detail
CHEMBL3343926
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CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL3343926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTSQNVLOMVPCIW-YTTGMZPUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
595.8
MW (Da)
7.05
ALogP
5
HBA
3
HBD
99.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.85 | 6.85 | 141.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.73 | 6.73 | 187.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 7.5 | nM | 8.12 | Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate... | 25282654 |
| Acetylcholinesterase | IC50 | = | 141.0 | nM | 6.85 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... | 25282654 |
| Acetylcholinesterase | IC50 | = | 187.0 | nM | 6.73 | Inhibition of human AChE using acetylthiocholine iodide as substrate incubated f... | 25282654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25282654 | 10.1016/j.bmc.2014.08.035 | Acetylcholinesterase | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | No relevant target | 2 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Cholinesterase | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Unchecked | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | Amyloid-beta precursor protein | 1 |
| 25282654 | 10.1016/j.bmc.2014.08.035 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine