Compound Detail
CHEMBL63569
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COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cc(OC)cc5ccccc45)ncnc32)c1
Basic Information
| ChEMBL ID | CHEMBL63569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBOPYJAIRJVQBA-JVUUKAHWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
570.6
MW (Da)
2.66
ALogP
11
HBA
4
HBD
152.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase, cytosolic CHEMBL4137 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase, cytosolic | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity against Leishmania mexicana GAPDH | 11405646 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition of Trypanosoma brucei GAPDH. | 11405646 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition of Trypanosoma cruzi GAPDH. | 11405646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405646 | 10.1021/jm000472o | Unchecked | 3 |
| 11405646 | 10.1021/jm000472o | Glyceraldehyde-3-phosphate dehydrogenase, cytosolic | 1 |
| 11405646 | 10.1021/jm000472o | Trypanosoma brucei | 1 |
| 11405646 | 10.1021/jm000472o | Trypanosoma cruzi | 1 |
| 11405646 | 10.1021/jm000472o | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine