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Compound Detail

CHEMBL5416014

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O=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416014
Phase Preclinical
Structure Type MOL
InChI Key NTOKJZKVBWGDBU-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.7
MW (Da)
2.68
ALogP
6
HBA
2
HBD
118.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9ClFN5O3
MW 373.73
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.89

Activity Summary

IC50 5 meas. best 6.09
EC50 2 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 6.09 5.8525 810.0 4
Stimulator of interferon genes protein
CHEMBL4523311
 IC50 6.03 6.03 930.0 1
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 5.45 5.45 3520.0 1
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 4.45 4.45 35270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein IC50 = 810.0 nM 6.09 Agonist activity at human 6His-tagged recombinant STING G230A/R293Q double mutan... 36808996
Stimulator of interferon genes protein IC50 = 930.0 nM 6.03 Agonist activity at mouse 6His-tagged recombinant STING CTD (144 to 378 residues... 36808996
Stimulator of interferon genes protein IC50 = 1110.0 nM 5.96 Agonist activity at human 6His-tagged recombinant STING R232H mutant CTD (139 to... 36808996
Stimulator of interferon genes protein IC50 = 1890.0 nM 5.72 Agonist activity at human 6His-tagged recombinant wild type STING CTD (139 to 37... 36808996
Stimulator of interferon genes protein IC50 = 2270.0 nM 5.64 Agonist activity at human 6His-tagged recombinant STING R293Q mutant CTD (139 to... 36808996
Stimulator of interferon genes protein EC50 = 3520.0 nM 5.45 Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hr... 36808996
Stimulator of interferon genes protein EC50 = 35270.0 nM 4.45 Agonist activity at mouse STING in mouse RAW-Lucia ISG cells incubated for 24 hr... 36808996

Literature References

PubMed DOI Target Context # Activities
36808996 10.1021/acs.jmedchem.2c01714 Stimulator of interferon genes protein 38
36808996 10.1021/acs.jmedchem.2c01714 THP-1 1

Data from ChEMBL 36 via Core Engine