Compound Detail
CHEMBL5089821
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COc1cc2c(c(CO)c1OC)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5089821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAUUZZSJCGXKPG-NTISSMGPSA-M |
| Parent Compound | CHEMBL5095903 |
| Active Moiety | CHEMBL5095903 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
2.22
ALogP
6
HBA
1
HBD
69.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.99
Ki 3 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
| Cholinesterase CHEMBL5763 | Ki | 4.23 | 4.23 | 58500.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.18 | 4.18 | 66600.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 7000.0 | nM | 5.16 | Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate ... | 34910498 |
| Acetylcholinesterase | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate ... | 34910498 |
| Acetylcholinesterase | Ki | = | 31000.0 | nM | 4.51 | Inhibition of human recombinant AChE using acetylthiocholine chloride as substra... | 34910498 |
| Cholinesterase | Ki | = | 58500.0 | nM | 4.23 | Inhibition of horse serum BChE incubated for 5 mins by DTNB reagent based Ellman... | 34910498 |
| Acetylcholinesterase | IC50 | = | 66600.0 | nM | 4.18 | Inhibition of human recombinant AChE using acetylthiocholine chloride as substra... | 34910498 |
| Cholinesterase | IC50 | = | 100000.0 | nM | 4.0 | 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