Compound Detail
CHEMBL3916022
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL3916022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPDPQNRBXLDTDZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
1.56
ALogP
8
HBA
8
HBD
236.3
PSA (Ų)
0.13
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 6.28 | 5.905 | 520.0 | 2 |
| Cholinesterase CHEMBL5763 | Ki | 4.97 | 4.805 | 10780.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 520.0 | nM | 6.28 | Competitive inhibition of Electrophorus electricus acetylcholinesterase in prese... | 27689726 |
| Acetylcholinesterase | Ki | = | 2960.0 | nM | 5.53 | Non-competitive inhibition of Electrophorus electricus acetylcholinesterase in p... | 27689726 |
| Cholinesterase | Ki | = | 10780.0 | nM | 4.97 | Competitive inhibition of equine serum butyrylcholinesterase in presence of vary... | 27689726 |
| Cholinesterase | Ki | = | 22870.0 | nM | 4.64 | Non-competitive inhibition of equine serum butyrylcholinesterase in presence of ... | 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