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Compound Detail

CHEMBL2030057

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CCOC(=O)Oc1c(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030057
Phase Preclinical
Structure Type MOL
InChI Key IKJUMJHBHGRLAO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
7.44
ALogP
6
HBA
0
HBD
66.9
PSA (Ų)
0.27
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 C26H20F3NO5
MW 483.44
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.22 6.805 60.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 60.0 nM 7.22 Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 22364416
Plasmodium falciparum IC50 = 406.0 nM 6.39 Antimalarial activity against atoquinone-resistant Plasmodium falciparum TM90C2B 22364416

Literature References

PubMed DOI Target Context # Activities
22364416 10.1021/jm201179h Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine