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Compound Detail

CHEMBL3289670

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Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289670
Phase Preclinical
Structure Type MOL
InChI Key HOTDSHUZUQSKJD-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

375.3
MW (Da)
4.45
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.69
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 C15H11F6N5
MW 375.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.93

Activity Summary

IC50 9 meas. best 8.41
Kd 1 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.41 8.41 3.9 1
Dihydroorotate dehydrogenase
CHEMBL3486
 Kd 8.01 8.01 9.8 1
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 7.46 7.46 35.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL3588732
 IC50 7.46 7.46 35.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL2383
 IC50 6.1 6.1 800.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL2991
 IC50 5.8 5.8 1600.0 1
Unchecked
CHEMBL612545
 IC50 5.14 4.655 7200.0 2
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 4.77 4.56 17000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3.9 nM 8.41 Antimalarial activity against Plasmodium falciparum 3D7 infected in RBC after 72... 24801997
Dihydroorotate dehydrogenase Kd = 9.8 nM 8.01 Binding affinity to Plasmodium falciparum DHODH by isothermal titration calorime... 24801997
Dihydroorotate dehydrogenase IC50 = 35.0 nM 7.46 Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (am... 24801997
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 35.0 nM 7.46 Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, tw... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 800.0 nM 6.1 Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia... 24801997
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 1600.0 nM 5.8 Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherich... 24801997
Unchecked IC50 = 7200.0 nM 5.14 Inhibition of dog DHODH (amino acid residues 48 to 414) expressed in Escherichia... 24801997
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 17000.0 nM 4.77 Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396)... 24801997
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 45000.0 nM 4.35 Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396)... 24801997
Unchecked IC50 = 67000.0 nM 4.17 Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396)... 24801997

Literature References

PubMed DOI Target Context # Activities
24801997 10.1021/jm500481t Dihydroorotate dehydrogenase (quinone), mitochondrial 5
24801997 10.1021/jm500481t Unchecked 5
24801997 10.1021/jm500481t Dihydroorotate dehydrogenase 2
24801997 10.1021/jm500481t Plasmodium falciparum 1
24801997 10.1021/jm500481t No relevant target 1

Data from ChEMBL 36 via Core Engine