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Compound Detail

CHEMBL4639615

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O=c1c2ccc(OCc3ccc(SC(F)(F)F)cc3)cc2[nH]c2cc(F)cc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639615
Phase Preclinical
Structure Type MOL
InChI Key KDLUVJMRWZGFKZ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
6.15
ALogP
3
HBA
1
HBD
42.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12F5NO2S
MW 437.39
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 6 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.89 9.805 0.0 4
Plasmodium berghei
CHEMBL612653
 IC50 8.77 8.77 1.7 1
HepG2
CHEMBL395
 IC50 6.11 6.11 772.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4667 hr Homo sapiens
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.013 nM 10.89 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 0.078 nM 10.11 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 0.16 nM 9.8 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium berghei IC50 = 1.7 nM 8.77 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431
Plasmodium falciparum IC50 = 3.8 nM 8.42 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431
HepG2 IC50 = 772.0 nM 6.11 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 32390431

Literature References

PubMed DOI Target Context # Activities
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium falciparum 4
32390431 10.1021/acs.jmedchem.0c00539 ADMET 4
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium berghei 3
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium yoelii 3
32390431 10.1021/acs.jmedchem.0c00539 HepG2 1
32390431 10.1021/acs.jmedchem.0c00539 Unchecked 1

Data from ChEMBL 36 via Core Engine