Compound Detail
CHEMBL4555120
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Basic Information
| ChEMBL ID | CHEMBL4555120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEPJUELRSNLABC-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
5.97
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.72
IC50 2 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
| Cholinesterase CHEMBL5763 | Ki | 8.72 | 8.435 | 1.9 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 7.26 | 7.015 | 55.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.78 | 6.78 | 168.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 0.515 | nM | 9.29 | Inhibition of human serum BuChe by Ellman's method | 31376562 |
| Cholinesterase | Ki | = | 1.9 | nM | 8.72 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su... | 31376562 |
| Cholinesterase | Ki | = | 7.0 | nM | 8.15 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in... | 31376562 |
| Acetylcholinesterase | Ki | = | 55.0 | nM | 7.26 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub... | 31376562 |
| Acetylcholinesterase | IC50 | = | 168.0 | nM | 6.78 | Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholi... | 31376562 |
| Acetylcholinesterase | Ki | = | 170.0 | nM | 6.77 | 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 | 4 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Acetylcholinesterase | 4 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Unchecked | 2 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Cerebellar granule neurone | 2 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Amyloid-beta precursor protein | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | HepG2 | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine