Compound Detail
CHEMBL2408380
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CCOC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2ccc(Cl)cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL2408380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWSOQJFJGWOXEU-DWNQJFHRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
696.1
MW (Da)
6.04
ALogP
11
HBA
0
HBD
136.4
PSA (Ų)
0.13
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Glyceraldehyde-3-phosphate dehydrogenase, glycosomal CHEMBL5926 | IC50 | 4.39 | 4.39 | 40738.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase | IC50 | = | 29000.0 | nM | 4.54 | Inhibitory concentration of compound against glyceraldehyde-3-phosphate dehydrog... | 15081008 |
| Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | IC50 | = | 40738.03 | nM | 4.39 | Inhibition of Trypanosoma cruzi glycosomal GAPDH | 23850203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081008 | 10.1016/j.bmcl.2004.02.025 | Glyceraldehyde-3-phosphate dehydrogenase | 1 |
| 23850203 | 10.1016/j.bmcl.2013.06.029 | Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | 1 |
Data from ChEMBL 36 via Core Engine