Compound Detail
CHEMBL3237533
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Basic Information
| ChEMBL ID | CHEMBL3237533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQBKKVIOJKKXIX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.51
ALogP
7
HBA
0
HBD
69.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase CHEMBL5695 | IC50 | 5.49 | 5.49 | 3240.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.21 | 4.21 | 61550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase | IC50 | = | 3240.0 | nM | 5.49 | Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate... | 24681981 |
| Acetylcholinesterase | IC50 | = | 12400.0 | nM | 4.91 | Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a... | 24681981 |
| Cholinesterase | IC50 | = | 61550.0 | nM | 4.21 | Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubat... | 24681981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24681981 | 10.1016/j.ejmech.2014.03.046 | NON-PROTEIN TARGET | 4 |
| 24681981 | 10.1016/j.ejmech.2014.03.046 | NCI-H157 | 4 |
| 24681981 | 10.1016/j.ejmech.2014.03.046 | Leishmania major | 4 |
| 24681981 | 10.1016/j.ejmech.2014.03.046 | Acetylcholinesterase | 1 |
| 24681981 | 10.1016/j.ejmech.2014.03.046 | Cholinesterase | 1 |
| 24681981 | 10.1016/j.ejmech.2014.03.046 | Intestinal-type alkaline phosphatase | 1 |
Data from ChEMBL 36 via Core Engine