Compound Detail
CHEMBL291418
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COc1cccc(C(=O)N[C@@H]2C(Cn3cnc4c(NCc5ccc6ccccc6c5)ncnc43)OC(CO)[C@@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL291418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAVYSJYLRJLWJO-NYSKWXQQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
2.52
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase, cytosolic CHEMBL4137 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 4.81 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase, cytosolic | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against Leishmania mexicana GAPDH | 11405646 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | In vitro inhibition of Trypanosoma cruzi GAPDH. | 11405646 |
| Unchecked | IC50 | = | 24000.0 | nM | 4.62 | In vitro inhibition of Trypanosoma brucei 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