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Compound Detail

CHEMBL1169817

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Cc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Nc1nccn1-c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1169817
Phase Preclinical
Structure Type MOL
InChI Key YEAUUCKDFUTLNS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

494.4
MW (Da)
6.38
ALogP
7
HBA
2
HBD
76.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F6N6O
MW 494.40
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.40

Activity Summary

EC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 5.33 5.33 4680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 4680.0 nM 5.33 Antimalarial activity Plasmodium falciparum 3D7 20610151

Literature References

PubMed DOI Target Context # Activities
20610151 10.1016/j.bmcl.2010.05.095 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine