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Compound Detail

CHEMBL5180511

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OC[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 CHEMBL5180511
Phase Preclinical
Structure Type MOL
InChI Key BJVQAIICDNKCTM-RDTXWAMCSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
4.50
ALogP
4
HBA
3
HBD
65.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F6N2O2
MW 458.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.33

Activity Summary

IC50 8 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.99 7.3775 10.3 4
THP-1
CHEMBL614245
 IC50 5.12 5.12 7500.0 1
HepG2
CHEMBL395
 IC50 4.81 4.81 15400.0 1
CHO
CHEMBL613853
 IC50 4.45 4.45 35800.0 1
HFF
CHEMBL614071
 IC50 4.34 4.34 45400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 10.3 nM 7.99 Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... 34782182
Plasmodium falciparum IC50 = 35.6 nM 7.45 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 assesse... 34782182
Plasmodium falciparum IC50 = 82.7 nM 7.08 Antiplasmodial activity CQ-resistant Plasmodium falciparum W2 infected in human ... 34782182
Plasmodium falciparum IC50 = 102.2 nM 6.99 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 infecte... 34782182
THP-1 IC50 = 7500.0 nM 5.12 Cytotoxicity against human THP-1 cells assessed as reduction in cell viability i... 34782182
HepG2 IC50 = 15400.0 nM 4.81 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34782182
CHO IC50 = 35800.0 nM 4.45 Cytotoxicity against Chinese hamster CHO cells assessed as reduction in cell via... 34782182
HFF IC50 = 45400.0 nM 4.34 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