Compound Detail
CHEMBL4101303
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Basic Information
| ChEMBL ID | CHEMBL4101303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEGKSGQGZBQTIZ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
4.12
ALogP
5
HBA
1
HBD
81.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.27
EC50 1 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.27 | 4.92 | 5339.0 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 4.84 | 4.77 | 14295.0 | 2 |
| No relevant target CHEMBL2362975 | EC50 | 4.05 | 4.05 | 90000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.41 | hr | - |
| T1/2 | 0.295 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5339.0 | nM | 5.27 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 29324339 |
| Cholinesterase | IC50 | = | 14295.0 | nM | 4.84 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 29324339 |
| Cholinesterase | IC50 | = | 19925.0 | nM | 4.7 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 29324339 |
| Acetylcholinesterase | IC50 | = | 26950.0 | nM | 4.57 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 29324339 |
| No relevant target | EC50 | = | 90000.0 | nM | 4.05 | Antioxidant activity assessed as DPPH free radical scavenging after 40 mins incu... | 28613859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Mus musculus | 12 |
| 28613859 | 10.1021/acs.jmedchem.7b00702 | No relevant target | 8 |
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Brain | 3 |
| 29324339 | 10.1016/j.ejmech.2017.12.084 | Acetylcholinesterase | 3 |
| 29324339 | 10.1016/j.ejmech.2017.12.084 | Cholinesterase | 3 |
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Salmonella typhimurium | 2 |
| 29324339 | 10.1016/j.ejmech.2017.12.084 | No relevant target | 2 |
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Acetylcholinesterase | 1 |
| 28613859 | 10.1021/acs.jmedchem.7b00702 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine