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Compound Detail

CHEMBL5200928

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COC[C@H](Cc1ccccc1)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200928
Phase Preclinical
Structure Type MOL
InChI Key TZXAENYIJDOHQI-KXBFYZLASA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

472.4
MW (Da)
5.15
ALogP
4
HBA
2
HBD
54.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F6N2O2
MW 472.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.39

Activity Summary

IC50 8 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.94 7.785 11.4 4
HepG2
CHEMBL395
 IC50 5.02 5.02 9600.0 1
THP-1
CHEMBL614245
 IC50 4.77 4.77 16900.0 1
HFF
CHEMBL614071
 IC50 4.43 4.43 36700.0 1
CHO
CHEMBL613853
 IC50 4.42 4.42 37600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 11.4 nM 7.94 Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... 34782182
Plasmodium falciparum IC50 = 15.4 nM 7.81 Antiplasmodial activity CQ-resistant Plasmodium falciparum W2 infected in human ... 34782182
Plasmodium falciparum IC50 = 17.4 nM 7.76 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 assesse... 34782182
Plasmodium falciparum IC50 = 23.2 nM 7.63 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 infecte... 34782182
HepG2 IC50 = 9600.0 nM 5.02 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34782182
THP-1 IC50 = 16900.0 nM 4.77 Cytotoxicity against human THP-1 cells assessed as reduction in cell viability i... 34782182
HFF IC50 = 36700.0 nM 4.43 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 34782182
CHO IC50 = 37600.0 nM 4.42 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