Compound Detail
CHEMBL3799766
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CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL3799766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDUNQDSGLQZLCS-VOTSOKGWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
702.8
MW (Da)
5.05
ALogP
11
HBA
3
HBD
165.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.54 | 6.515 | 289.0 | 2 |
| HEK293 CHEMBL614818 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 5.4 | nM | 8.27 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... | 27060763 |
| Plasmodium falciparum | IC50 | = | 289.0 | nM | 6.54 | Antimalarial activity against Plasmodium falciparum Dd2 incubated for 72 hours b... | 27212070 |
| Plasmodium falciparum | IC50 | = | 322.0 | nM | 6.49 | Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hours b... | 27212070 |
| HEK293 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against HEK293 cells assessed as growth inhibition after 72 hrs by ... | 27060763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27060763 | 10.1016/j.ejmech.2016.03.064 | HEK293 | 2 |
| 27212070 | 10.1016/j.bmcl.2016.05.039 | Plasmodium falciparum | 2 |
| 27060763 | 10.1016/j.ejmech.2016.03.064 | Trypanosoma brucei brucei | 1 |
| 27060763 | 10.1016/j.ejmech.2016.03.064 | Unchecked | 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