Compound Detail
CHEMBL4098455
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Basic Information
| ChEMBL ID | CHEMBL4098455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXLMGEHERDARNL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116693 |
| Active Moiety | CHEMBL4116693 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
3.40
ALogP
6
HBA
2
HBD
91.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 7.12 | nM | 8.15 | Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate ... | 27744187 |
| Cholinesterase | IC50 | = | 116.0 | nM | 6.94 | Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate ... | 27744187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27744187 | 10.1016/j.ejmech.2016.08.061 | Mus musculus | 36 |
| 27744187 | 10.1016/j.ejmech.2016.08.061 | Cholinesterase | 10 |
| 27744187 | 10.1016/j.ejmech.2016.08.061 | Acetylcholinesterase | 3 |
| 27744187 | 10.1016/j.ejmech.2016.08.061 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine