Compound Detail
CHEMBL3262251
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Basic Information
| ChEMBL ID | CHEMBL3262251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCSQLTMELGWEIN-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
4.06
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.36
EC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 2000.0 | nM | 5.7 | Antileishmanial activity against promastigote forms of beta-lactamase expressing... | 25749014 |
| Amyloid-beta precursor protein | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) agg... | 27951490 |
| Acetylcholinesterase | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate... | 27951490 |
| ADMET | EC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against mouse J774A.1 cells assessed as inhibition of cell viabilit... | 25749014 |
| Cholinesterase | IC50 | = | 11700.0 | nM | 4.93 | Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincu... | 27951490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24625106 | 10.1021/jm500039e | Staphylococcus aureus | 3 |
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Amyloid-beta precursor protein | 3 |
| 25749014 | 10.1016/j.bmc.2015.02.020 | Leishmania donovani | 1 |
| 25749014 | 10.1016/j.bmc.2015.02.020 | ADMET | 1 |
| 25749014 | 10.1016/j.bmc.2015.02.020 | Unchecked | 1 |
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Acetylcholinesterase | 1 |
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine