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Compound Detail

CHEMBL5082707

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O=C(O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082707
Phase Preclinical
Structure Type MOL
InChI Key ITYJDGPPMPQLSS-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.8
MW (Da)
2.76
ALogP
6
HBA
2
HBD
109.7
PSA (Ų)
0.57
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 C17H11ClN4O4
MW 370.75
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

EC50 5 meas. best 4.8
IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523311
 IC50 6.0 6.0 1000.0 1
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 5.3 5.0 5000.0 2
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 4.8 4.53 16000.0 2
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 4.58 4.3067 26000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein IC50 = 1000.0 nM 6.0 Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING... 35108011
Stimulator of interferon genes protein IC50 = 5000.0 nM 5.3 Displacement of fluorescein-labelled probe from human cytoplasmic domain of STIN... 35108011
Stimulator of interferon genes protein EC50 = 16000.0 nM 4.8 Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein IC50 = 20000.0 nM 4.7 Displacement of fluorescein-labelled probe from wild type human His-tagged STING... 35108011
Stimulator of interferon genes protein EC50 = 26000.0 nM 4.58 Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (15... 35108011
Stimulator of interferon genes protein EC50 = 55000.0 nM 4.26 Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter ... 35108011
Stimulator of interferon genes protein EC50 = 57000.0 nM 4.24 Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein EC50 = 79000.0 nM 4.1 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 8
35108011 10.1021/acs.jmedchem.1c01986 ADMET 5

Data from ChEMBL 36 via Core Engine