Compound Detail
CHEMBL237235
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CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCCN(C)C
Basic Information
| ChEMBL ID | CHEMBL237235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCBLLSMEKTYMNF-OUKQBFOZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
677.9
MW (Da)
6.97
ALogP
8
HBA
3
HBD
121.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 8.12 | 8.12 | 7.7 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.54 | 6.45 | 288.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 7.65 | nM | 8.12 | Cytotoxicity against HEK293 cells by alamar blue assay | 27212070 |
| Plasmodium falciparum | IC50 | = | 288.0 | nM | 6.54 | Antimalarial activity against Plasmodium falciparum Dd2 incubated for 72 hours b... | 27212070 |
| Trypanosoma brucei brucei | IC50 | = | 300.0 | nM | 6.52 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... | 27060763 |
| Plasmodium falciparum | IC50 | = | 437.0 | nM | 6.36 | 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 |
| 27349332 | 10.1016/j.bmcl.2016.06.040 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine