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Compound Detail

CHEMBL5082881

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O=C(NCc1cc2cc(Cl)cc(-c3nn[nH]n3)c2o1)c1cnn2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082881
Phase Preclinical
Structure Type MOL
InChI Key SMBDYXWMASWWCH-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.8
MW (Da)
2.24
ALogP
8
HBA
2
HBD
126.9
PSA (Ų)
0.48
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 C17H11ClN8O2
MW 394.78
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -2.04

Activity Summary

EC50 4 meas. best 5.23
IC50 3 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523311
 IC50 6.43 6.43 370.0 1
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 5.77 5.295 1700.0 2
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 5.23 4.5567 5900.0 3
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein IC50 = 370.0 nM 6.43 Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING... 35108011
Stimulator of interferon genes protein IC50 = 1700.0 nM 5.77 Displacement of fluorescein-labelled probe from human cytoplasmic domain of STIN... 35108011
Stimulator of interferon genes protein EC50 = 5900.0 nM 5.23 Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (15... 35108011
Stimulator of interferon genes protein EC50 = 9100.0 nM 5.04 Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein IC50 = 15000.0 nM 4.82 Displacement of fluorescein-labelled probe from wild type human His-tagged STING... 35108011
Stimulator of interferon genes protein EC50 = 38000.0 nM 4.42 Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein EC50 = 96000.0 nM 4.02 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