Compound Detail
CHEMBL3922793
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CC(C)(C)c1ccc(NC(=N)NC(=N)N2CCN(C(=N)NC(=N)Nc3ccc(C(C)(C)C)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3922793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKZFZZDAFYGRQR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
4.34
ALogP
4
HBA
8
HBD
150.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 6.92 | 6.14 | 120.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 5.85 | 5.255 | 1410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 120.0 | nM | 6.92 | Competitive inhibition of equine serum butyrylcholinesterase in presence of vary... | 27689726 |
| Acetylcholinesterase | Ki | = | 1410.0 | nM | 5.85 | Competitive inhibition of Electrophorus electricus acetylcholinesterase in prese... | 27689726 |
| Cholinesterase | Ki | = | 4410.0 | nM | 5.36 | Non-competitive inhibition of equine serum butyrylcholinesterase in presence of ... | 27689726 |
| Acetylcholinesterase | Ki | = | 21770.0 | nM | 4.66 | 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