Compound Detail
CHEMBL53927
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Clc1cc(Cl)c2c(NCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)c3c(nc2c1)CCCC3
Basic Information
| ChEMBL ID | CHEMBL53927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXLKXPGGRMASKW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
630.5
MW (Da)
10.63
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | Ki | 6.82 | 6.82 | 150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 150.0 | nM | 6.82 | Inhibition of fetal Bovine serum AChE | 12502352 |
| Acetylcholinesterase | Ki | = | 150.0 | nM | 6.82 | Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS) | 11425559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502352 | 10.1021/jm0255668 | Acetylcholinesterase | 1 |
| 12502352 | 10.1021/jm0255668 | Butyrylcholinesterase | 1 |
| 11425559 | 10.1016/s0960-894x(01)00294-3 | Acetylcholinesterase | 1 |
| 11425559 | 10.1016/s0960-894x(01)00294-3 | Butyrylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine