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Compound Detail

CHEMBL493761

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Cc1cc(Nc2ccc(F)c(F)c2F)n2ncnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493761
Phase Preclinical
Structure Type MOL
InChI Key LEDSCGQQWMMQAD-UHFFFAOYSA-N

Known Names

DSM-109
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
1
Known Names

Molecular Properties

279.2
MW (Da)
2.59
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8F3N5
MW 279.23
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.72

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase IC50 = 29000.0 nM 4.54 Inhibition of Plasmodium falciparum DHODH 19296651

Literature References

PubMed DOI Target Context # Activities
19296651 10.1021/jm801343r Plasmodium berghei 1
19296651 10.1021/jm801343r Dihydroorotate dehydrogenase (quinone), mitochondrial 1
19296651 10.1021/jm801343r Plasmodium falciparum 1
19296651 10.1021/jm801343r Dihydroorotate dehydrogenase 1

Data from ChEMBL 36 via Core Engine