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Compound Detail

CHEMBL5761087

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Cn1c(C(F)(F)F)cc2c(-c3ccc(C(=O)O)c(O)c3)cc(C#N)cc21

Basic Information

ChEMBL ID CHEMBL5761087
Phase Preclinical
Structure Type MOL
InChI Key OUFFVASKHWVJMU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
4.14
ALogP
4
HBA
2
HBD
86.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11F3N2O3
MW 360.29
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.48

Activity Summary

IC50 2 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xanthine dehydrogenase/oxidase
CHEMBL1929
IC50 7.18 7.18 66.2 1
Solute carrier family 22 member 12
CHEMBL6120
IC50 6.63 6.63 234.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine