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Compound Detail

CHEMBL5080916

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O=C(NCc1cc2cc(Cl)c3oc(=O)[nH]c(=O)c3c2o1)c1cnn2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080916
Phase Preclinical
Structure Type MOL
InChI Key JKCVONQFTQGXCW-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.8
MW (Da)
1.85
ALogP
8
HBA
2
HBD
135.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H10ClN5O5
MW 411.76
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.56

Activity Summary

EC50 6 meas. best 6.03
IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523311
 IC50 7.3 7.3 50.0 1
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 6.33 6.09 470.0 2
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 6.03 5.855 940.0 2
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 5.31 4.8025 4900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein IC50 = 50.0 nM 7.3 Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING... 35108011
Stimulator of interferon genes protein IC50 = 470.0 nM 6.33 Displacement of fluorescein-labelled probe from human cytoplasmic domain of STIN... 35108011
Stimulator of interferon genes protein EC50 = 940.0 nM 6.03 Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein IC50 = 1400.0 nM 5.85 Displacement of fluorescein-labelled probe from wild type human His-tagged STING... 35108011
Stimulator of interferon genes protein EC50 = 2100.0 nM 5.68 Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter ... 35108011
Stimulator of interferon genes protein EC50 = 4900.0 nM 5.31 Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (15... 35108011
Stimulator of interferon genes protein EC50 = 7100.0 nM 5.15 Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein EC50 = 37000.0 nM 4.43 Agonist activity at STING in human THP1-Dual cells assessed as NF-kappaB reporte... 35108011
Stimulator of interferon genes protein EC50 = 48000.0 nM 4.32 Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter acti... 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

Data from ChEMBL 36 via Core Engine