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

CHEMBL410129

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
COc1c(COc2ccc(NC(C)=O)cc2)c(C(F)(F)F)c(OC)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410129
Phase Preclinical
Structure Type MOL
InChI Key SMQZBJMKEAAIAK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
5.41
ALogP
4
HBA
1
HBD
56.8
PSA (Ų)
0.58
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 C22H20F3NO4
MW 419.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.19 4.995 6438.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 6438.0 nM 5.19 Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum 3D7 18260613
Plasmodium falciparum IC50 = 15737.0 nM 4.8 Antiparasitic activity against chloroquine-resistant Plasmodium falciparum K1 18260613

Literature References

PubMed DOI Target Context # Activities
18260613 10.1021/jm7009292 Plasmodium falciparum 3
18260613 10.1021/jm7009292 KB 1

Data from ChEMBL 36 via Core Engine