Compound Detail
CHEMBL394377
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COc1cccc(/C=C/c2cccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL394377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCEWKSLIQDUEKL-FOCLMDBBSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
656.9
MW (Da)
6.44
ALogP
8
HBA
3
HBD
117.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.06 | 6.0 | 868.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 5.8 | nM | 8.24 | Cytotoxicity against HEK293 cells by alamar blue assay | 27212070 |
| Trypanosoma brucei brucei | IC50 | = | 180.0 | nM | 6.75 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... | 27060763 |
| Plasmodium falciparum | IC50 | = | 868.0 | nM | 6.06 | Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hours b... | 27212070 |
| Plasmodium falciparum | IC50 | = | 1148.0 | nM | 5.94 | Antimalarial activity against Plasmodium falciparum Dd2 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