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Compound Detail

CHEMBL394095

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CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394095
Phase Preclinical
Structure Type MOL
InChI Key YDFIUQYYDIUVBC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
3.75
ALogP
5
HBA
0
HBD
75.8
PSA (Ų)
0.70
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 C18H13F2N3O2S
MW 373.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.93 4.93 11610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11610.0 nM 4.93 Inhibition of COX1 in canine whole blood 17126015

Literature References

PubMed DOI Target Context # Activities
17126015 10.1016/j.bmcl.2006.11.026 Unchecked 4
17126015 10.1016/j.bmcl.2006.11.026 No relevant target 1

Data from ChEMBL 36 via Core Engine