Compound Detail
CHEMBL4872071
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Basic Information
| ChEMBL ID | CHEMBL4872071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJBJGWQQJZMGGD-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
3.79
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| Cholinesterase CHEMBL5763 | Ki | 5.8 | 5.8 | 1597.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.2 | 4.2 | 62520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 94.0 | nM | 7.03 | Inhibition of equine serum BuChE by Ellman's method | 34391893 |
| No relevant target | IC50 | = | 1130.0 | nM | 5.95 | Antioxidant activity assessed as hydroxyl radical scavenging activity | 34391893 |
| Cholinesterase | Ki | = | 1597.0 | nM | 5.8 | Mixed type inhibition of equine serum BuChE by double reciprocal analysis | 34391893 |
| Acetylcholinesterase | IC50 | = | 62520.0 | nM | 4.2 | Inhibition of electric eel AChE by Ellman's method | 34391893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391893 | 10.1016/j.bmcl.2021.128316 | No relevant target | 10 |
| 34391893 | 10.1016/j.bmcl.2021.128316 | Cholinesterase | 4 |
| 34391893 | 10.1016/j.bmcl.2021.128316 | Acetylcholinesterase | 1 |
| 34391893 | 10.1016/j.bmcl.2021.128316 | Unchecked | 1 |
| 34391893 | 10.1016/j.bmcl.2021.128316 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine