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Compound Detail

CHEMBL5172366

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O[C@H](CNCCNC(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172366
Phase Preclinical
Structure Type MOL
InChI Key PWYZZEIAJSLGBJ-HSZRJFAPSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

533.5
MW (Da)
6.27
ALogP
4
HBA
3
HBD
57.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25F6N3O
MW 533.52
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.62

Activity Summary

IC50 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.85 7.6125 14.1 4
HepG2
CHEMBL395
 IC50 5.19 5.19 6400.0 1
CHO
CHEMBL613853
 IC50 5.05 5.05 9000.0 1
THP-1
CHEMBL614245
 IC50 5.05 5.05 8900.0 1
HFF
CHEMBL614071
 IC50 4.78 4.78 16600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 14.1 nM 7.85 Antiplasmodial activity CQ-resistant Plasmodium falciparum W2 infected in human ... 34782182
Plasmodium falciparum IC50 = 23.9 nM 7.62 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 infecte... 34782182
Plasmodium falciparum IC50 = 29.6 nM 7.53 Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... 34782182
Plasmodium falciparum IC50 = 35.2 nM 7.45 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 assesse... 34782182
HepG2 IC50 = 6400.0 nM 5.19 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34782182
CHO IC50 = 9000.0 nM 5.05 Cytotoxicity against Chinese hamster CHO cells assessed as reduction in cell via... 34782182
THP-1 IC50 = 8900.0 nM 5.05 Cytotoxicity against human THP-1 cells assessed as reduction in cell viability i... 34782182
HFF IC50 = 16600.0 nM 4.78 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