Compound Detail
CHEMBL4450123
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Basic Information
| ChEMBL ID | CHEMBL4450123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPPAGJFGXFSONE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
252.4
MW (Da)
3.71
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 6.52 | 6.22 | 304.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 304.0 | nM | 6.52 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su... | 31376562 |
| Cholinesterase | Ki | = | 1202.0 | nM | 5.92 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in... | 31376562 |
| Acetylcholinesterase | Ki | = | 3200.0 | nM | 5.5 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh... | 31376562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Cholinesterase | 2 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Acetylcholinesterase | 2 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | A549 | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | HBL-100 | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | HeLa | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | SW1573 | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | T47D | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | WiDr | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | hTERT-BJ | 1 |
Data from ChEMBL 36 via Core Engine