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Compound Detail

CHEMBL1956289

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CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956289
Phase Preclinical
Structure Type MOL
InChI Key PYAJSQKAKKJIPC-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
6.34
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14F7N5S
MW 429.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.49

Activity Summary

IC50 2 meas. best 7.12
EC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 7.12 7.12 75.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.26 6.26 550.0 1
Unchecked
CHEMBL612545
 IC50 5.33 5.33 4700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.7 mL.min-1.g-1 Mus musculus
CL 5.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase IC50 = 75.0 nM 7.12 Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed i... 21696174
Plasmodium falciparum EC50 = 550.0 nM 6.26 Antimalarial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine inco... 21696174
Unchecked IC50 = 4700.0 nM 5.33 Inhibition of Plasmodium berghei C-terminal hexa-His tagged DHODH expressed in E... 21696174

Literature References

PubMed DOI Target Context # Activities
21696174 10.1021/jm200592f No relevant target 2
21696174 10.1021/jm200592f Liver 1
21696174 10.1021/jm200592f Liver microsomes 1
21696174 10.1021/jm200592f Plasma 1
21696174 10.1021/jm200592f Plasmodium falciparum 1
21696174 10.1021/jm200592f Dihydroorotate dehydrogenase (quinone), mitochondrial 1
21696174 10.1021/jm200592f Unchecked 1
21696174 10.1021/jm200592f Dihydroorotate dehydrogenase 1

Data from ChEMBL 36 via Core Engine