Compound Detail
CHEMBL4081509
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
Basic Information
| ChEMBL ID | CHEMBL4081509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXUPKICIZNIARY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4115964 |
| Active Moiety | CHEMBL4115964 |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
2.63
ALogP
5
HBA
2
HBD
90.8
PSA (Ų)
0.15
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 4.1
IC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Kd | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 50000.0 | nM | 4.3 | Reactivation of organophosphate inhibited human erythrocyte AChE assessed as org... | 29091431 |
| Acetylcholinesterase | Kd | = | 80000.0 | nM | 4.1 | Reactivation of tabun inhibited human erythrocyte AChE using acetylthiocholine i... | 29091431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29091431 | 10.1021/acs.jmedchem.7b01083 | Acetylcholinesterase | 10 |
Data from ChEMBL 36 via Core Engine