Compound Detail
CHEMBL2019037
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COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
Basic Information
| ChEMBL ID | CHEMBL2019037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMDZQGPUTLHCDN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2021729 |
| Active Moiety | CHEMBL2021729 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
585.8
MW (Da)
7.20
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human serum BChE by Ellman's method | 22243648 |
| Cholinesterase | IC50 | = | 0.325 | nM | 9.49 | Inhibition of horse serum BChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 2.3 | nM | 8.64 | Inhibition of human erythrocytes AChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of bovine erythrocytes AChE by Ellman's method | 22243648 |
| Beta-secretase 1 | IC50 | = | 2100.0 | nM | 5.68 | 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