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Compound Detail

CHEMBL5090440

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O=C(NCc1cc2cc(Cl)cc(C(=O)O)c2o1)c1cncc2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5090440
Phase Preclinical
Structure Type MOL
InChI Key ULIMXARMEIZWAX-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.8
MW (Da)
3.66
ALogP
5
HBA
2
HBD
105.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12ClN3O4
MW 381.77
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

EC50 5 meas. best 4.85
IC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523311
 IC50 5.64 5.64 2300.0 1
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 5.28 4.96 5200.0 2
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 4.85 4.485 14000.0 2
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 4.75 4.5533 18000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein IC50 = 2300.0 nM 5.64 Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING... 35108011
Stimulator of interferon genes protein IC50 = 5200.0 nM 5.28 Displacement of fluorescein-labelled probe from human cytoplasmic domain of STIN... 35108011
Stimulator of interferon genes protein EC50 = 14000.0 nM 4.85 Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein EC50 = 18000.0 nM 4.75 Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (15... 35108011
Stimulator of interferon genes protein EC50 = 21000.0 nM 4.68 Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein IC50 = 23000.0 nM 4.64 Displacement of fluorescein-labelled probe from wild type human His-tagged STING... 35108011
Stimulator of interferon genes protein EC50 = 59000.0 nM 4.23 Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter acti... 35108011
Stimulator of interferon genes protein EC50 = 75000.0 nM 4.12 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 8
35108011 10.1021/acs.jmedchem.1c01986 ADMET 5

Data from ChEMBL 36 via Core Engine