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

CHEMBL5174893

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[C@@H](CNCC1CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174893
Phase Preclinical
Structure Type MOL
InChI Key QQIVNAJERQRXFX-ZDUSSCGKSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
4.31
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F6N2O
MW 378.32
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.56

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.82 7.7475 15.3 4
HepG2
CHEMBL395
 IC50 5.18 5.18 6600.0 1
THP-1
CHEMBL614245
 IC50 4.91 4.91 12400.0 1
CHO
CHEMBL613853
 IC50 4.59 4.59 25400.0 1
HFF
CHEMBL614071
 IC50 4.32 4.32 48400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 15.3 nM 7.82 Antiplasmodial activity CQ-resistant Plasmodium falciparum W2 infected in human ... 34782182
Plasmodium falciparum IC50 = 16.8 nM 7.78 Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... 34782182
Plasmodium falciparum IC50 = 17.9 nM 7.75 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 infecte... 34782182
Plasmodium falciparum IC50 = 23.0 nM 7.64 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 assesse... 34782182
HepG2 IC50 = 6600.0 nM 5.18 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34782182
THP-1 IC50 = 12400.0 nM 4.91 Cytotoxicity against human THP-1 cells assessed as reduction in cell viability i... 34782182
CHO IC50 = 25400.0 nM 4.59 Cytotoxicity against Chinese hamster CHO cells assessed as reduction in cell via... 34782182
HFF IC50 = 48400.0 nM 4.32 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 34782182

Literature References

PubMed DOI Target Context # Activities
34782182 10.1016/j.ejmech.2021.113981 Plasmodium falciparum 4
34782182 10.1016/j.ejmech.2021.113981 ADMET 4
34782182 10.1016/j.ejmech.2021.113981 Unchecked 2
34782182 10.1016/j.ejmech.2021.113981 HepG2 1
34782182 10.1016/j.ejmech.2021.113981 CHO 1
34782182 10.1016/j.ejmech.2021.113981 THP-1 1
34782182 10.1016/j.ejmech.2021.113981 HFF 1

Data from ChEMBL 36 via Core Engine