Compound Detail
CHEMBL396361
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(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
Basic Information
| ChEMBL ID | CHEMBL396361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVYNZYHPKHYWDB-MDZDMXLPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
5.67
ALogP
10
HBA
3
HBD
156.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.47 | 6.465 | 339.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 180.0 | nM | 6.75 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... | 27060763 |
| Plasmodium falciparum | IC50 | = | 339.0 | nM | 6.47 | Antimalarial activity against Plasmodium falciparum Dd2 incubated for 72 hours b... | 27212070 |
| Plasmodium falciparum | IC50 | = | 350.0 | nM | 6.46 | Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hours b... | 27212070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17960927 | 10.1021/jm070831g | Staphylococcus aureus | 6 |
| 27212070 | 10.1016/j.bmcl.2016.05.039 | Plasmodium falciparum | 2 |
| 17960927 | 10.1021/jm070831g | Mycolicibacterium fortuitum | 1 |
| 17960927 | 10.1021/jm070831g | Aspergillus niger | 1 |
| 17960927 | 10.1021/jm070831g | Candida albicans | 1 |
| 17960927 | 10.1021/jm070831g | Enterococcus faecalis | 1 |
| 27060763 | 10.1016/j.ejmech.2016.03.064 | Trypanosoma brucei brucei | 1 |
| 27212070 | 10.1016/j.bmcl.2016.05.039 | HEK293 | 1 |
| 27212070 | 10.1016/j.bmcl.2016.05.039 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine