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Compound Detail

CHEMBL194776

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O=C(O)C1=C(C(=O)Nc2cc(Br)c(OCc3c(F)cccc3Cl)c(Br)c2)CSC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194776
Phase Preclinical
Structure Type MOL
InChI Key VCQPZLVKNCRCMJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

565.6
MW (Da)
5.65
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.47
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13Br2ClFNO4S
MW 565.64
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 6.98 6.98 105.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 105.0 nM 6.98 Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogen... 16143532

Literature References

PubMed DOI Target Context # Activities
16143532 10.1016/j.bmcl.2005.07.053 Dihydroorotate dehydrogenase (quinone), mitochondrial 1

Data from ChEMBL 36 via Core Engine