Compound Detail
CHEMBL3798718
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Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(F)c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL3798718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMXYGBOITOLAOP-VOTSOKGWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
4.24
ALogP
7
HBA
3
HBD
109.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.56 | 5.52 | 2747.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 220.0 | nM | 6.66 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... | 27060763 |
| Plasmodium falciparum | IC50 | = | 2747.0 | nM | 5.56 | Antimalarial activity against Plasmodium falciparum Dd2 incubated for 72 hours b... | 27212070 |
| Plasmodium falciparum | IC50 | = | 3322.0 | nM | 5.48 | Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hours b... | 27212070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27212070 | 10.1016/j.bmcl.2016.05.039 | Plasmodium falciparum | 2 |
| 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