Compound Detail
CHEMBL4212392
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Basic Information
| ChEMBL ID | CHEMBL4212392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHILHWXYOHXCCT-OBGWFSINSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
321.6
MW (Da)
6.26
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.17 | 4.905 | 6830.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 6830.0 | nM | 5.17 | Competitive inhibition of electric eel AChE assessed as inhibition constant for ... | 28802122 |
| Acetylcholinesterase | Ki | = | 22990.0 | nM | 4.64 | Competitive inhibition of electric eel AChE assessed as inhibition constant for ... | 28802122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28802122 | 10.1016/j.ejmech.2017.07.081 | Acetylcholinesterase | 3 |
| 28802122 | 10.1016/j.ejmech.2017.07.081 | Cholinesterase | 1 |
| 28802122 | 10.1016/j.ejmech.2017.07.081 | FaDu | 1 |
| 28802122 | 10.1016/j.ejmech.2017.07.081 | HT-29 | 1 |
| 28802122 | 10.1016/j.ejmech.2017.07.081 | MCF7 | 1 |
| 28802122 | 10.1016/j.ejmech.2017.07.081 | A253 cell line | 1 |
| 28802122 | 10.1016/j.ejmech.2017.07.081 | SW-1736 | 1 |
| 28802122 | 10.1016/j.ejmech.2017.07.081 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine