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Compound Detail

CHEMBL475144

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COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(OC)ccc3[n+]2[O-])cc1

Basic Information

ChEMBL ID CHEMBL475144
Phase Preclinical
Structure Type MOL
InChI Key FERAKAVOXIACHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
1.44
ALogP
6
HBA
0
HBD
113.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N3O5
MW 351.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
IC50 5.5 5.5 3160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3160.0 nM 5.5 Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falc... 18215443

Literature References

PubMed DOI Target Context # Activities
19058970 10.1016/j.bmc.2008.10.086 Mycobacterium tuberculosis 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 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine