Compound Detail
CHEMBL2019034
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COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2c1.Cl
Basic Information
| ChEMBL ID | CHEMBL2019034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBMLUMWBPKNVCQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2021697 |
| Active Moiety | CHEMBL2021697 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
7.19
ALogP
6
HBA
2
HBD
93.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 10.42 | 10.42 | 0.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.038 | nM | 10.42 | Inhibition of human serum BChE by Ellman's method | 22243648 |
| Cholinesterase | IC50 | = | 0.324 | nM | 9.49 | Inhibition of horse serum BChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 0.775 | nM | 9.11 | Inhibition of human erythrocytes AChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of bovine erythrocytes AChE by Ellman's method | 22243648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22243648 | 10.1021/jm201460y | Cholinesterase | 3 |
| 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