Compound Detail
CHEMBL235083
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CSc1ccc(/C=C/c2ccc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCN6CCOCC6)n(C)c5)n(C)c4)ccc3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL235083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEGUGHQKENRNNI-RUDMXATFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
677.8
MW (Da)
5.37
ALogP
9
HBA
3
HBD
122.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.75 | 5.735 | 1766.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1766.0 | nM | 5.75 | Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hours b... | 27212070 |
| Plasmodium falciparum | IC50 | = | 1899.0 | nM | 5.72 | Antimalarial activity against Plasmodium falciparum Dd2 incubated for 72 hours b... | 27212070 |
| Trypanosoma brucei brucei | IC50 | = | 5000.0 | nM | 5.3 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... | 27060763 |
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 |
| 27349332 | 10.1016/j.bmcl.2016.06.040 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine