Compound Detail
CHEMBL5076804
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COc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5076804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOKLQUJIDOKIQH-NTISSMGPSA-M |
| Parent Compound | CHEMBL5095586 |
| Active Moiety | CHEMBL5095586 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
2.58
ALogP
6
HBA
0
HBD
58.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.47
Ki 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 5.2 | 5.2 | 6300.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
| Cholinesterase CHEMBL5763 | Ki | 4.33 | 4.33 | 47000.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.01 | 4.01 | 98500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 1000.0 | nM | 6.0 | Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate ... | 34910498 |
| Acetylcholinesterase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate ... | 34910498 |
| Acetylcholinesterase | Ki | = | 6300.0 | nM | 5.2 | Inhibition of human recombinant AChE using acetylthiocholine chloride as substra... | 34910498 |
| Acetylcholinesterase | IC50 | = | 18900.0 | nM | 4.72 | Inhibition of human recombinant AChE using acetylthiocholine chloride as substra... | 34910498 |
| Cholinesterase | Ki | = | 47000.0 | nM | 4.33 | Inhibition of horse serum BChE incubated for 5 mins by DTNB reagent based Ellman... | 34910498 |
| Cholinesterase | IC50 | = | 98500.0 | nM | 4.01 | 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