Compound Detail
CHEMBL4060076
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CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CI)O[C@H]1n1cnc2c(N)nc(F)nc21
Basic Information
| ChEMBL ID | CHEMBL4060076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBWCGRKBAOPCHO-QYVSTXNMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.2
MW (Da)
0.74
ALogP
10
HBA
1
HBD
131.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1100.0 | nM | 5.96 | Antiplasmodial activity against chloroquine resistant Plasmodium falciparum K1 e... | 28284860 |
| L6 | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... | 28284860 |
| Leishmania donovani | IC50 | = | 9200.0 | nM | 5.04 | Antileishmanial activity against Leishmania donovani MHOM/SD/62/ISCL2D axenic am... | 28284860 |
| Trypanosoma cruzi | IC50 | = | 14000.0 | nM | 4.85 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 28284860 |
| Trypanosoma brucei rhodesiense | IC50 | = | 15000.0 | nM | 4.82 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... | 28284860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28284860 | 10.1016/j.bmc.2017.02.016 | Unchecked | 4 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Trypanosoma brucei rhodesiense | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | L6 | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Trypanosoma cruzi | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Leishmania donovani | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine