Compound Detail
CHEMBL3959216
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COc1cc(NC(=N)NC(=N)N2CCN(C(=N)NC(=N)Nc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3959216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJXLFJWQLBRGLE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
1.80
ALogP
10
HBA
8
HBD
205.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.11 | 4.745 | 7740.0 | 2 |
| Cholinesterase CHEMBL5763 | Ki | 5.04 | 5.04 | 9030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 7740.0 | nM | 5.11 | Competitive inhibition of Electrophorus electricus acetylcholinesterase in prese... | 27689726 |
| Cholinesterase | Ki | = | 9030.0 | nM | 5.04 | Competitive inhibition of equine serum butyrylcholinesterase in presence of vary... | 27689726 |
| Acetylcholinesterase | Ki | = | 41210.0 | nM | 4.38 | 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 | 1 |
Data from ChEMBL 36 via Core Engine