Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL451452

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(F)cc1)c(C#N)[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451452
Phase Preclinical
Structure Type MOL
InChI Key CHGOQGQJJITGCQ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
2.40
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 C17H12FN3O2
MW 309.30
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.03 5.965 930.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 4.79 4.79 16400.0 1
KB
CHEMBL398
 IC50 4.72 4.72 18840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 930.0 nM 6.03 Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc... 18215443
Plasmodium falciparum IC50 = 1260.0 nM 5.9 Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falc... 18215443
Trypanosoma cruzi IC50 = 16400.0 nM 4.79 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes 20634064
KB IC50 = 18840.0 nM 4.72 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