Compound Detail
CHEMBL62085
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Basic Information
| ChEMBL ID | CHEMBL62085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZKQNBNYCRCFCW-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
212.3
MW (Da)
3.00
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.09 | 5.09 | 8100.0 | 4 |
| ADMET CHEMBL612558 | IC50 | 4.35 | 4.35 | 44300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2040.0 | nM | 5.69 | Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... | 27316542 |
| Acetylcholinesterase | IC50 | = | 8100.0 | nM | 5.09 | Inhibitory activity against human erythrocyte acetylcholinesterase | 10821713 |
| Acetylcholinesterase | IC50 | = | 8128.31 | nM | 5.09 | Experimental pIC50 values for the inhibition of acetylcholinesterase | 10821713 |
| Acetylcholinesterase | IC50 | = | 8128.31 | nM | 5.09 | Inhibitory activity against human erythrocyte acetylcholinesterase | 15317459 |
| Acetylcholinesterase | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of AChE | 20053484 |
| ADMET | IC50 | = | 44300.0 | nM | 4.35 | Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... | 27316542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10821713 | 10.1021/jm990971t | Acetylcholinesterase | 2 |
| 15317459 | 10.1021/jm049877p | Acetylcholinesterase | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | Plasmodium falciparum | 1 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine