Compound Detail
CHEMBL4076818
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
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@H]1n1cnc2c(N)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL4076818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCHCONQLMWBUAK-QYVSTXNMSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.8
MW (Da)
1.13
ALogP
11
HBA
1
HBD
180.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.03 | 4.03 | 93000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 13000.0 | nM | 4.89 | Antiplasmodial activity against chloroquine resistant Plasmodium falciparum K1 e... | 28284860 |
| Trypanosoma brucei rhodesiense | IC50 | = | 64000.0 | nM | 4.19 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... | 28284860 |
| Trypanosoma cruzi | IC50 | = | 93000.0 | nM | 4.03 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 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