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Compound Detail

CHEMBL4562620

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COc1cc2sc(C(=O)[C@@H]3C[C@@H]3C(=O)O)cc2c(F)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562620
Phase Preclinical
Structure Type MOL
InChI Key IBUSCTZDUNAKRN-RQJHMYQMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
2.96
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13FO5S
MW 324.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.25

Activity Summary

EC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 6.22 6.22 599.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 599.0 nM 6.22 Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells... 31820978

Literature References

PubMed DOI Target Context # Activities
31820978 10.1021/acs.jmedchem.9b01039 Stimulator of interferon genes protein 2

Data from ChEMBL 36 via Core Engine