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Compound Detail

CHEMBL5178359

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

Basic Information

ChEMBL ID CHEMBL5178359
Phase Preclinical
Structure Type MOL
InChI Key QQIVNAJERQRXFX-CYBMUJFWSA-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 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.39 8.1175 4.1 4
HepG2
CHEMBL395
 IC50 5.37 5.37 4300.0 1
THP-1
CHEMBL614245
 IC50 5.16 5.16 6900.0 1
HFF
CHEMBL614071
 IC50 4.73 4.73 18500.0 1
CHO
CHEMBL613853
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4.1 nM 8.39 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 assesse... 34782182
Plasmodium falciparum IC50 = 4.1 nM 8.39 Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... 34782182
Plasmodium falciparum IC50 = 12.9 nM 7.89 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 infecte... 34782182
Plasmodium falciparum IC50 = 15.8 nM 7.8 Antiplasmodial activity CQ-resistant Plasmodium falciparum W2 infected in human ... 34782182
HepG2 IC50 = 4300.0 nM 5.37 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34782182
THP-1 IC50 = 6900.0 nM 5.16 Cytotoxicity against human THP-1 cells assessed as reduction in cell viability i... 34782182
HFF IC50 = 18500.0 nM 4.73 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 34782182
CHO IC50 = 31000.0 nM 4.51 Cytotoxicity against Chinese hamster CHO cells assessed as reduction in cell via... 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