Compound Detail
CHEMBL3968731
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N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc(Cl)cc2Cl)CC1)Nc1ccc(Cl)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL3968731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOJPDZLAORGAEU-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.3
MW (Da)
4.36
ALogP
4
HBA
8
HBD
150.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 6.39 | 5.755 | 410.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 5.03 | 4.575 | 9340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 410.0 | nM | 6.39 | Competitive inhibition of equine serum butyrylcholinesterase in presence of vary... | 27689726 |
| Cholinesterase | Ki | = | 7510.0 | nM | 5.12 | Non-competitive inhibition of equine serum butyrylcholinesterase in presence of ... | 27689726 |
| Acetylcholinesterase | Ki | = | 9340.0 | nM | 5.03 | Competitive inhibition of Electrophorus electricus acetylcholinesterase in prese... | 27689726 |
| Acetylcholinesterase | Ki | = | 75300.0 | nM | 4.12 | Non-competitive inhibition of Electrophorus electricus acetylcholinesterase in p... | 27689726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27689726 | 10.1016/j.ejmech.2016.09.051 | Acetylcholinesterase | 2 |
| 27689726 | 10.1016/j.ejmech.2016.09.051 | Cholinesterase | 2 |
Data from ChEMBL 36 via Core Engine