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

CHEMBL4649093

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
O=c1c2cc(Nc3ccccc3OC(F)(F)F)ccc2[nH]c2cc(F)cc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649093
Phase Preclinical
Structure Type MOL
InChI Key BTIDZNGNDHAVBY-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
5.60
ALogP
3
HBA
2
HBD
54.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11F5N2O2
MW 406.31
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.05

Activity Summary

IC50 6 meas. best 10.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.33 9.3575 0.0 4
Plasmodium berghei
CHEMBL612653
 IC50 8.23 8.23 5.9 1
HepG2
CHEMBL395
 IC50 4.73 4.73 18673.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.047 nM 10.33 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 0.048 nM 10.32 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 0.73 nM 9.14 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium berghei IC50 = 5.9 nM 8.23 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431
Plasmodium falciparum IC50 = 23.0 nM 7.64 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431
HepG2 IC50 = 18673.0 nM 4.73 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 32390431

Literature References

PubMed DOI Target Context # Activities
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium falciparum 4
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium yoelii 2
32390431 10.1021/acs.jmedchem.0c00539 ADMET 2
32390431 10.1021/acs.jmedchem.0c00539 HepG2 1
32390431 10.1021/acs.jmedchem.0c00539 Unchecked 1
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine