Compound Detail
CHEMBL2019041
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COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2cc1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL2019041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOTAYZIIAVDUMD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2021698 |
| Active Moiety | CHEMBL2021698 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
620.2
MW (Da)
7.85
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human erythrocytes AChE by Ellman's method | 22243648 |
| Cholinesterase | IC50 | = | 0.85 | nM | 9.07 | Inhibition of horse serum BChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 6.5 | nM | 8.19 | Inhibition of bovine erythrocytes AChE by Ellman's method | 22243648 |
| Cholinesterase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human serum BChE by Ellman's method | 22243648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22243648 | 10.1021/jm201460y | Cholinesterase | 2 |
| 22243648 | 10.1021/jm201460y | Acetylcholinesterase | 2 |
| 22243648 | 10.1021/jm201460y | ADMET | 1 |
| 22243648 | 10.1021/jm201460y | NON-PROTEIN TARGET | 1 |
| 22243648 | 10.1021/jm201460y | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine