Compound Detail
CHEMBL5080190
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5080190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBDPGYNCDXZFOS-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
2.60
ALogP
6
HBA
1
HBD
70.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.17
Ki 3 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 4.88 | 4.88 | 13200.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Cholinesterase CHEMBL5763 | Ki | 4.36 | 4.36 | 43700.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.2 | 4.2 | 63100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 3600.0 | nM | 5.44 | Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate ... | 34910498 |
| Acetylcholinesterase | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate ... | 34910498 |
| Acetylcholinesterase | Ki | = | 13200.0 | nM | 4.88 | Inhibition of human recombinant AChE using acetylthiocholine chloride as substra... | 34910498 |
| Acetylcholinesterase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human recombinant AChE using acetylthiocholine chloride as substra... | 34910498 |
| Cholinesterase | Ki | = | 43700.0 | nM | 4.36 | Inhibition of horse serum BChE incubated for 5 mins by DTNB reagent based Ellman... | 34910498 |
| Cholinesterase | IC50 | = | 63100.0 | nM | 4.2 | Inhibition of horse serum BChE incubated for 5 mins by DTNB reagent based Ellman... | 34910498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34910498 | 10.1021/acs.jnatprod.1c00980 | Acetylcholinesterase | 4 |
| 34910498 | 10.1021/acs.jnatprod.1c00980 | Cholinesterase | 2 |
Data from ChEMBL 36 via Core Engine