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Compound Detail

CHEMBL4081254

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Cc1c(-c2ccc(Cc3ccc(SC(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081254
Phase Preclinical
Structure Type MOL
InChI Key FGVWBGSMONDTRE-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
6.85
ALogP
2
HBA
1
HBD
32.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F4NOS
MW 443.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

EC50 11 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.68 8.329 2.1 10
Hepatitis C virus
CHEMBL379
 EC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 2.1 nM 8.68 Antimalarial activity against chloroquine/quinine/sulfadoxine-pyrimethamine/amod... 28195463
Plasmodium falciparum EC50 = 3.17 nM 8.5 Antimalarial activity against chloroquine-resistant asexual blood stage Plasmodi... 28195463
Plasmodium falciparum EC50 = 4.42 nM 8.36 Antimalarial activity against chloroquine/quinine/sulfadoxine-pyrimethamine/amod... 28195463
Plasmodium falciparum EC50 = 4.66 nM 8.33 Antimalarial activity against dihydroartemisinin-resistant asexual blood stage P... 28195463
Plasmodium falciparum EC50 = 4.82 nM 8.32 Antimalarial activity against chloroquine/quinine-resistant asexual blood stage ... 28195463
Plasmodium falciparum EC50 = 5.26 nM 8.28 Antimalarial activity against quinine-resistant asexual blood stage Plasmodium f... 28195463
Plasmodium falciparum EC50 = 5.46 nM 8.26 Antimalarial activity against multi drug-resistant asexual blood stage Plasmodiu... 28195463
Plasmodium falciparum EC50 = 5.69 nM 8.24 Antimalarial activity against quinine-resistant asexual blood stage Plasmodium f... 28195463
Plasmodium falciparum EC50 = 6.24 nM 8.21 Antimalarial activity against sulfadoxine-pyrimethamine/mefloquine resistant ase... 28195463
Plasmodium falciparum EC50 = 7.7 nM 8.11 Antimalarial activity against multi drug-resistant asexual blood stage Plasmodiu... 28195463
Hepatitis C virus EC50 = 360.0 nM 6.44 Antiviral activity against EGFP-fused HCV JFH-1 harboring K78E/E2-G451R/NS3-M260... 30938999

Literature References

PubMed DOI Target Context # Activities
28195463 10.1021/acs.jmedchem.6b01733 Plasmodium yoelii 15
28195463 10.1021/acs.jmedchem.6b01733 Plasmodium falciparum 15
30938999 10.1021/acs.jmedchem.9b00091 Hepatitis C virus 2
28195463 10.1021/acs.jmedchem.6b01733 HeLa 1
30938999 10.1021/acs.jmedchem.9b00091 Huh7.5.1 1
30938999 10.1021/acs.jmedchem.9b00091 Unchecked 1

Data from ChEMBL 36 via Core Engine