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Compound Detail

CHEMBL472720

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Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472720
Phase Preclinical
Structure Type MOL
InChI Key VQAVIXCRWFQAHT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
2.09
ALogP
3
HBA
0
HBD
77.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10FN3O2
MW 295.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.84

Activity Summary

IC50 4 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.43 6.245 370.0 2
KB
CHEMBL398
 IC50 4.95 4.95 11190.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.76 4.76 17400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 370.0 nM 6.43 Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc... 18215443
Plasmodium falciparum IC50 = 880.0 nM 6.06 Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falc... 18215443
KB IC50 = 11190.0 nM 4.95 Cytotoxicity against human KB cells after 48 hrs by alamar blue assay 18215443
Trypanosoma cruzi IC50 = 17400.0 nM 4.76 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes 20634064

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