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Compound Detail

CHEMBL2041991

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CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041991
Phase Preclinical
Structure Type MOL
InChI Key XOWVXIRCAYYBIV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.42
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F3N2O2S
MW 392.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.72 7.71 19.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2740.13 ng.hr.mL-1 Rattus norvegicus
AUC 3243.97 ng.hr.mL-1 Rattus norvegicus
CL 7.0 mL.min-1.g-1 Homo sapiens
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1000.0 nM Rattus norvegicus
F 26.0 % Rattus norvegicus
T1/2 4.167 hr Homo sapiens
T1/2 11.3 hr Rattus norvegicus
T1/2 6.0 hr Rattus norvegicus
Tmax 3.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 19.0 nM 7.72 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 22390538
Plasmodium falciparum IC50 = 20.0 nM 7.7 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 22390538

Literature References

PubMed DOI Target Context # Activities
22390538 10.1021/jm3001373 Rattus norvegicus 10
22390538 10.1021/jm3001373 Plasmodium berghei 8
22390538 10.1021/jm3001373 Liver microsomes 2
22390538 10.1021/jm3001373 Plasma 2
22390538 10.1021/jm3001373 No relevant target 2
22390538 10.1021/jm3001373 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine