Compound Detail
CHEMBL366942
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COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
Basic Information
| ChEMBL ID | CHEMBL366942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCJVICQJLSYOTE-BYHVZLFPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
2.77
ALogP
11
HBA
5
HBD
190.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.3867 | 2000.0 | 3 |
| Glyceraldehyde-3-phosphate dehydrogenase, glycosomal CHEMBL5926 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory concentration against Trypanosoma mexicana glyceraldehyde-3-phosphate... | 11206479 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibitory concentration against Trypanosoma cruzi glyceraldehyde-3-phosphate de... | 11206479 |
| Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escher... | 19254846 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Inhibitory concentration against Trypanosoma brucei glyceraldehyde-3-phosphate d... | 11206479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206479 | 10.1016/s0960-894x(00)00608-9 | Unchecked | 4 |
| 11206479 | 10.1016/s0960-894x(00)00608-9 | Trypanosoma brucei | 1 |
| 11206479 | 10.1016/s0960-894x(00)00608-9 | Trypanosoma cruzi | 1 |
| 11206479 | 10.1016/s0960-894x(00)00608-9 | NIH3T3 | 1 |
| 19254846 | 10.1016/j.bmc.2009.01.079 | Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | 1 |
Data from ChEMBL 36 via Core Engine