Compound Detail
CHEMBL231386
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N=C(Nc1ccc(-c2ccc(-c3ccc(NC(=N)NC4CCCCC4)cc3)s2)cc1)NC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL231386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPRNOPURLFMFQK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
7.62
ALogP
3
HBA
6
HBD
95.8
PSA (Ų)
0.15
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| L6 CHEMBL614793 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.45 | 6.45 | 354.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 1.7 | nM | 8.77 | Antiparasitic activity against Trypanosoma cruzi Tulahuen LacZ C4 | 17178177 |
| Leishmania donovani | IC50 | = | 2.5 | nM | 8.6 | Antiparasitic activity against Leishmania donovani | 17178177 |
| L6 | IC50 | = | 4.3 | nM | 8.37 | Cytotoxicity against rat L6 cells by alamar blue assay | 17178177 |
| Plasmodium falciparum | IC50 | = | 160.0 | nM | 6.8 | Antiparasitic activity against Plasmodium falciparum K1 | 17178177 |
| Trypanosoma brucei rhodesiense | IC50 | = | 354.0 | nM | 6.45 | Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 | 17178177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17178177 | 10.1016/j.ejmech.2006.11.006 | Trypanosoma brucei rhodesiense | 1 |
| 17178177 | 10.1016/j.ejmech.2006.11.006 | Plasmodium falciparum | 1 |
| 17178177 | 10.1016/j.ejmech.2006.11.006 | Leishmania donovani | 1 |
| 17178177 | 10.1016/j.ejmech.2006.11.006 | Trypanosoma cruzi | 1 |
| 17178177 | 10.1016/j.ejmech.2006.11.006 | L6 | 1 |
Data from ChEMBL 36 via Core Engine