Compound Detail
CHEMBL372202
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COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)c2c1
Basic Information
| ChEMBL ID | CHEMBL372202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSPZASVVTPKCGM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
7.63
ALogP
4
HBA
3
HBD
79.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.04 | nM | 10.4 | Inhibition of human AChE | 16420031 |
| Acetylcholinesterase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of AchE from bovine erythrocytes | 16420031 |
| Cholinesterase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of human BuChE | 16420031 |
| Butyrylcholinesterase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of BuChE from horse serum | 16420031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420031 | 10.1021/jm050746d | Acetylcholinesterase | 2 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase | 2 |
| 16420031 | 10.1021/jm050746d | Butyrylcholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | Cholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine