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Compound Detail

CHEMBL514456

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COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514456
Phase Preclinical
Structure Type MOL
InChI Key DSTMSDFNZDWECI-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
1.79
ALogP
4
HBA
0
HBD
86.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10FN3O3
MW 311.27
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.71

Activity Summary

IC50 4 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.44 6.25 360.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 4.84 4.84 14600.0 1
KB
CHEMBL398
 IC50 4.73 4.73 18540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 360.0 nM 6.44 Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc... 18215443
Plasmodium falciparum IC50 = 870.0 nM 6.06 Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falc... 18215443
Trypanosoma cruzi IC50 = 14600.0 nM 4.84 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes 20634064
KB IC50 = 18540.0 nM 4.73 Cytotoxicity against human KB cells after 48 hrs by alamar blue assay 18215443

Literature References

PubMed DOI Target Context # Activities
18215443 10.1016/j.ejmech.2007.11.024 Unchecked 3
19058970 10.1016/j.bmc.2008.10.086 Mycobacterium tuberculosis 2
18215443 10.1016/j.ejmech.2007.11.024 Plasmodium falciparum 2
20634064 10.1016/j.bmcl.2010.06.101 Trypanosoma cruzi 2
19058970 10.1016/j.bmc.2008.10.086 Vero 1
19058970 10.1016/j.bmc.2008.10.086 Unchecked 1
18215443 10.1016/j.ejmech.2007.11.024 KB 1
20634064 10.1016/j.bmcl.2010.06.101 No relevant target 1

Data from ChEMBL 36 via Core Engine