Compound Detail
CHEMBL4175343
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COc1cc(O)c(CC=C(C)C)c(-c2cc3ccc(O)c(C/C=C(\C)CCC=C(C)C)c3o2)c1
Basic Information
| ChEMBL ID | CHEMBL4175343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTHVEULEJBVBSV-SRZZPIQSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
8.26
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 4.33 | 4.33 | 47210.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.21 | 4.21 | 61860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 47210.0 | nM | 4.33 | Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated ... | 29126732 |
| Acetylcholinesterase | IC50 | = | 61860.0 | nM | 4.21 | Inhibition of electric eel AChE using acetylthiocholine as substrate preincubate... | 29126732 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29126732 | 10.1016/j.ejmech.2017.10.019 | Unchecked | 1 |
| 29126732 | 10.1016/j.ejmech.2017.10.019 | Cholinesterase | 1 |
| 29126732 | 10.1016/j.ejmech.2017.10.019 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine