Compound Detail
CHEMBL4566976
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COc1ccc2nc3c(c(NCCCCCCCCNC(=S)NC45CC6CC(CC(C6)C4)C5)c2c1)CCCC3
Basic Information
| ChEMBL ID | CHEMBL4566976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKQZQFKGCCBLCH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
7.31
ALogP
4
HBA
3
HBD
58.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human BChE | 31401465 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of nAChR (unknown origin) after 1 to 2 mins | 31401465 |
| Acetylcholinesterase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human AChE | 31401465 |
| Muscarinic acetylcholine receptor M1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of M1R (unknown origin) | 31401465 |
| Beta-secretase 1 | IC50 | = | 18400.0 | nM | 4.74 | Inhibition of BACE1 (unknown origin) using EVNLDAEF as substrate by fluorescence... | 31401465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Amyloid-beta precursor protein | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Beta-secretase 1 | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Cholinesterase | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Muscarinic acetylcholine receptor M1 | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Acetylcholinesterase | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine