Compound Detail
CHEMBL3416669
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Basic Information
| ChEMBL ID | CHEMBL3416669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQJYIGWZKZCCJR-HMAPJEAMSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
413.9
MW (Da)
4.83
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2233 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide... | 25768702 |
| Acetylcholinesterase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of AChE (unknown origin) | 33271454 |
| Cholinesterase | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S... | 25768702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Liver microsome | 2 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Acetylcholinesterase | 1 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | No relevant target | 1 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Cholinesterase | 1 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Unchecked | 1 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | NON-PROTEIN TARGET | 1 |
| 33271454 | 10.1016/j.bmc.2020.115895 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine