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Compound Detail

CHEMBL2012942

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CN(C)c1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012942
Phase Preclinical
Structure Type MOL
InChI Key OCWAYGPQFPSDJP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.05
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4OS
MW 326.43
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase IC50 = 5600.0 nM 5.25 Inhibition of Plasmodium falciparum DHODH after 20 mins by 2,6-dichloroindopheno... 24900364

Literature References

PubMed DOI Target Context # Activities
24900364 10.1021/ml200143c Plasmodium falciparum 2
24900364 10.1021/ml200143c Dihydroorotate dehydrogenase 1
24900364 10.1021/ml200143c RPTEC 1

Data from ChEMBL 36 via Core Engine