Compound Detail
CHEMBL64311
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NC(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL64311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRFZSNJOQMAMEN-BYHVZLFPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
609.5
MW (Da)
3.96
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase, cytosolic CHEMBL4137 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.4 | 4.375 | 40000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glyceraldehyde-3-phosphate dehydrogenase, cytosolic | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory activity against Leishmania mexicana GAPDH | 11405646 |
| Unchecked | IC50 | = | 40000.0 | nM | 4.4 | In vitro inhibition of Trypanosoma cruzi GAPDH. | 11405646 |
| Unchecked | IC50 | = | 45000.0 | nM | 4.35 | 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