Compound Detail
CHEMBL4564873
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Basic Information
| ChEMBL ID | CHEMBL4564873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBCMGEUCLGVZMZ-OEAKJJBVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
4.88
ALogP
4
HBA
0
HBD
43.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 7.46 | 7.015 | 35.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 5.72 | 5.66 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 35.0 | nM | 7.46 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su... | 31376562 |
| Cholinesterase | Ki | = | 271.0 | nM | 6.57 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in... | 31376562 |
| Acetylcholinesterase | Ki | = | 1900.0 | nM | 5.72 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub... | 31376562 |
| Acetylcholinesterase | Ki | = | 2500.0 | nM | 5.6 | 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 | Acetylcholinesterase | 3 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Cholinesterase | 3 |
| 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