Compound Detail
CHEMBL4800008
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Basic Information
| ChEMBL ID | CHEMBL4800008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJJXTCJVKOCPOK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
3.35
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.33 | 5.33 | 4670.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.08 | 4.08 | 82330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 370.0 | nM | 6.43 | Inhibition of equine BuChE by Ellman's method | 32822761 |
| Acetylcholinesterase | IC50 | = | 4670.0 | nM | 5.33 | Inhibition of electric eel AChE by Ellman's method | 32822761 |
| No relevant target | IC50 | = | 82330.0 | nM | 4.08 | Antioxidant activity assessed as DPPH free radical scavenging activity after 1 h... | 32822761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32822761 | 10.1016/j.bmcl.2020.127505 | No relevant target | 3 |
| 32822761 | 10.1016/j.bmcl.2020.127505 | Acetylcholinesterase | 1 |
| 32822761 | 10.1016/j.bmcl.2020.127505 | Cholinesterase | 1 |
| 32822761 | 10.1016/j.bmcl.2020.127505 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine