Compound Detail
CHEMBL4534033
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
C(=N/c1c2c(nc3ccccc13)CCCC2)\c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL4534033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDBAZFWZBQLTKR-OOWNWPBNSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
9.60
ALogP
5
HBA
0
HBD
52.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 6.72 | 6.435 | 192.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 5.64 | 5.58 | 2300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 192.0 | nM | 6.72 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su... | 31376562 |
| Cholinesterase | Ki | = | 704.0 | nM | 6.15 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in... | 31376562 |
| Acetylcholinesterase | Ki | = | 2300.0 | nM | 5.64 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh... | 31376562 |
| Acetylcholinesterase | Ki | = | 3000.0 | nM | 5.52 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub... | 31376562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Cholinesterase | 2 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Acetylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine