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Compound Detail

CHEMBL492719

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Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492719
Phase Preclinical
Structure Type MOL
InChI Key ZTGNBWNHMITCPC-UHFFFAOYSA-N

Known Names

DSM-83
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
6
Publications
1
Known Names

Molecular Properties

257.3
MW (Da)
2.62
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.77
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 C13H12FN5
MW 257.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.91

Activity Summary

IC50 2 meas. best 6.07
EC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 6.07 6.07 860.0 1
Plasmodium berghei
CHEMBL612653
 IC50 5.5 5.5 3200.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.44 5.44 3600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 49.0 mL.min-1.g-1 Homo sapiens
T1/2 0.6 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase IC50 = 860.0 nM 6.07 Inhibition of Plasmodium falciparum DHODH 19296651
Plasmodium berghei IC50 = 3200.0 nM 5.5 Inhibition of Plasmodium berghei ANKA DHODH 19296651
Plasmodium falciparum EC50 = 3600.0 nM 5.44 Antiplasmodial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine up... 19296651

Literature References

PubMed DOI Target Context # Activities
19296651 10.1021/jm801343r Liver microsomes 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
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