Compound Detail
CHEMBL552521
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COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H]([n+]4ccc(C(N)=O)cc4)[C@H](O)[C@@H]3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL552521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKNHWAODGWLASX-QYNDWVFMSA-N |
| Parent Compound | CHEMBL445716 |
| Active Moiety | CHEMBL445716 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
923.8
MW (Da)
1.57
ALogP
18
HBA
8
HBD
322.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase, glycosomal CHEMBL5926 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escher... | 19254846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19254846 | 10.1016/j.bmc.2009.01.079 | Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | 1 |
Data from ChEMBL 36 via Core Engine