Compound Detail
CHEMBL5173121
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
CCN(CCCCCCn1nc(-c2cc([N+](=O)[O-])ccc2O)ccc1=O)Cc1ccccc1N(C)C
Basic Information
| ChEMBL ID | CHEMBL5173121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHCLZVRKIONRHI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
4.67
ALogP
8
HBA
1
HBD
104.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholine receptor subunit epsilon CHEMBL2484 | IC50 | 7.36 | 7.36 | 43.6 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.34 | 6.34 | 457.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholine receptor subunit epsilon | IC50 | = | 43.65 | nM | 7.36 | Inhibition of human AChE by Ellman's method | 35026532 |
| Acetylcholinesterase | IC50 | = | 460.0 | nM | 6.34 | Inhibition of electric eel AChE by Ellman's method | 35026532 |
| Acetylcholinesterase | IC50 | = | 457.09 | nM | 6.34 | Inhibition of electric eel AChE by Ellman's method | 35026532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35026532 | 10.1016/j.ejmech.2021.114098 | Acetylcholinesterase | 2 |
| 35026532 | 10.1016/j.ejmech.2021.114098 | Unchecked | 1 |
| 35026532 | 10.1016/j.ejmech.2021.114098 | Acetylcholine receptor subunit epsilon | 1 |
| 35026532 | 10.1016/j.ejmech.2021.114098 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine