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Compound Detail

CHEMBL1173253

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O=C(O)CN1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173253
Phase Preclinical
Structure Type MOL
InChI Key LRJQHOUCPHCLRC-UITAMQMPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
2.99
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8F3NO3S2
MW 347.34
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.29 4.29 50900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50900.0 nM 4.29 Inhibition of His-tagged recombinant NS5B Cdelta 21 polymerase expressed in Esch... 20627595

Literature References

PubMed DOI Target Context # Activities
20627595 10.1016/j.bmc.2010.05.030 Unchecked 1

Data from ChEMBL 36 via Core Engine