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Compound Detail

CHEMBL1956298

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COCCc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956298
Phase Preclinical
Structure Type MOL
InChI Key SOPZKOWZBMIAIY-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
3.38
ALogP
6
HBA
1
HBD
64.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16F3N5O
MW 351.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.05

Activity Summary

EC50 1 meas. best 5.38
IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 5.6 5.6 2500.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.38 5.38 4200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.3 mL.min-1.g-1 Mus musculus
CL 9.0 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 = 2500.0 nM 5.6 Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed i... 21696174
Plasmodium falciparum EC50 = 4200.0 nM 5.38 Antimalarial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine inco... 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