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Compound Detail

CHEMBL2431505

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CCOC(=O)C1=C(Nc2ccc(C(C)(C)C)cc2)SCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431505
Phase Preclinical
Structure Type MOL
InChI Key VCAOYIGAUNEHEB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.49
ALogP
5
HBA
1
HBD
55.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO3S
MW 319.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.85

Activity Summary

IC50 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 6.64 6.64 227.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.12 5.97 767.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase IC50 = 227.0 nM 6.64 Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escher... 24073986
Plasmodium falciparum IC50 = 767.0 nM 6.12 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 24073986
Plasmodium falciparum IC50 = 1525.0 nM 5.82 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 24073986

Literature References

PubMed DOI Target Context # Activities
24073986 10.1021/jm400938g Plasmodium falciparum 2
24073986 10.1021/jm400938g Dihydroorotate dehydrogenase (quinone), mitochondrial 1
24073986 10.1021/jm400938g Dihydroorotate dehydrogenase 1

Data from ChEMBL 36 via Core Engine