Compound Detail
CHEMBL2019046
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COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
Basic Information
| ChEMBL ID | CHEMBL2019046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEEAUEOMGZISAI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2021682 |
| Active Moiety | CHEMBL2021682 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
6.90
ALogP
7
HBA
3
HBD
113.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human serum BChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human erythrocytes AChE by Ellman's method | 22243648 |
| Cholinesterase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of horse serum BChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of bovine erythrocytes AChE by Ellman's method | 22243648 |
| Beta-secretase 1 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of human recombinant BChE using panvera peptide as substrate preincub... | 22243648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22243648 | 10.1021/jm201460y | Beta-secretase 1 | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine