Compound Detail
CHEMBL5427706
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Basic Information
| ChEMBL ID | CHEMBL5427706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHZPLMNDROZHNJ-FYZYNONXSA-N |
| Parent Compound | CHEMBL5499760 |
| Active Moiety | CHEMBL5499760 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
357.5
MW (Da)
4.71
ALogP
3
HBA
1
HBD
42.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.72 | 4.72 | 19112.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 133.0 | nM | 6.88 | Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for... | 36054949 |
| Acetylcholinesterase | IC50 | = | 19112.0 | nM | 4.72 | Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for ... | 36054949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36054949 | 10.1016/j.ejmech.2022.114701 | CDK2/Cyclin A2 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | CDK9/cyclin T1 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | HCT-116 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | SW480 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | A549 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | MCF7 | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | Acetylcholinesterase | 1 |
| 36054949 | 10.1016/j.ejmech.2022.114701 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine