Compound Detail
CHEMBL2019031
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Cl.O=C(NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
Basic Information
| ChEMBL ID | CHEMBL2019031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLFQLNIOGZUCPT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2021665 |
| Active Moiety | CHEMBL2021665 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.8
MW (Da)
7.96
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.25 | nM | 9.6 | Inhibition of horse serum BChE by Ellman's method | 22243648 |
| Acetylcholinesterase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of bovine erythrocytes AChE by Ellman's method | 22243648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22243648 | 10.1021/jm201460y | Cholinesterase | 1 |
| 22243648 | 10.1021/jm201460y | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine