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Compound Detail

CHEMBL4528146

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COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4528146
Phase Preclinical
Structure Type MOL
InChI Key FPHWMOHUYYVZQR-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.11
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13FO5S
MW 312.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.65

Activity Summary

EC50 11 meas. best 5.39
IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 5.89 5.46 1300.0 2
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 5.39 5.0111 4073.0 9
Stimulator of interferon genes protein
CHEMBL4523311
 IC50 5.13 5.13 7400.0 1
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 4.38 4.245 42000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein IC50 = 1300.0 nM 5.89 Displacement of fluorescein-labelled probe from human cytoplasmic domain of STIN... 35108011
Stimulator of interferon genes protein EC50 = 4073.0 nM 5.39 Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells... 31820978
Stimulator of interferon genes protein EC50 = 4073.0 nM 5.39 STING Biochemical [3H]cGAMP Competition Assay: The individual compounds describe... -
Stimulator of interferon genes protein EC50 = 4073.0 nM 5.39 STING Biochemical [3H]cGAMP Competition Assay: The individual compounds describe... -
Stimulator of interferon genes protein EC50 = 4500.0 nM 5.35 Agonist activity at STING in human THP1-Dual cells assessed as NF-kappaB reporte... 35108011
Stimulator of interferon genes protein IC50 = 7400.0 nM 5.13 Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING... 35108011
Stimulator of interferon genes protein EC50 = 8644.0 nM 5.06 STING Biochemical [3H]cGAMP Competition Assay: The individual compounds describe... -
Stimulator of interferon genes protein EC50 = 8644.0 nM 5.06 STING Biochemical [3H]cGAMP Competition Assay: The individual compounds describe... -
Stimulator of interferon genes protein IC50 = 9400.0 nM 5.03 Displacement of fluorescein-labelled probe from wild type human His-tagged STING... 35108011
Stimulator of interferon genes protein EC50 = 17000.0 nM 4.77 Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (15... 35108011
Stimulator of interferon genes protein EC50 = 26000.0 nM 4.58 Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein EC50 = 42000.0 nM 4.38 Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein EC50 = 78000.0 nM 4.11 Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter acti... 35108011
Stimulator of interferon genes protein EC50 = 78000.0 nM 4.11 Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter ... 35108011

Literature References

PubMed DOI Target Context # Activities
35108011 10.1021/acs.jmedchem.1c01986 Stimulator of interferon genes protein 12
35108011 10.1021/acs.jmedchem.1c01986 ADMET 5
31820978 10.1021/acs.jmedchem.9b01039 Stimulator of interferon genes protein 2

Data from ChEMBL 36 via Core Engine