Compound Detail
CHEMBL4175939
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Cc1cc(C)c(Nc2nc(NCCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Oc3c(C)cc(C)cc3C)n2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL4175939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNUDWCAOSVIATB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
749.9
MW (Da)
9.69
ALogP
13
HBA
4
HBD
167.7
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.54 | 5.54 | 2850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 100.0 | nM | 7.0 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... | 29197735 |
| Trypanosoma brucei brucei | IC50 | = | 130.0 | nM | 6.89 | Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... | 29197735 |
| Plasmodium falciparum | IC50 | = | 2850.0 | nM | 5.54 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... | 29197735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Trypanosoma brucei brucei | 1 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Trypanosoma brucei rhodesiense | 1 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Trypanosoma cruzi | 1 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Leishmania infantum | 1 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Plasmodium falciparum | 1 |
| 29197735 | 10.1016/j.ejmech.2017.11.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine