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Compound Detail

CHEMBL5197229

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Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197229
Phase Preclinical
Structure Type MOL
InChI Key XRILCFTWUCUKJR-FLQQXUEZSA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

674.4
MW (Da)
-2.34
ALogP
20
HBA
7
HBD
329.6
PSA (Ų)
0.11
QED
3
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N10O13P2
MW 674.42
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.75

Activity Summary

Kd 6 meas. best 9.7
EC50 4 meas. best 7.71
IC50 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 Kd 9.7 6.645 0.2 4
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 8.34 8.34 4.6 1
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.71 6.7433 19.4 3
Unchecked
CHEMBL612545
 Kd 5.66 5.02 2180.0 2
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 5.15 5.15 7010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein Kd = 0.2 nM 9.7 Binding affinity to human STING (137 to 379 residues) assessed as dissociation c... 33360799
Stimulator of interferon genes protein Kd = 4.0 nM 8.4 Binding affinity to C-terminal domain human STING (139 to 379 residues) expresse... 33360799
Stimulator of interferon genes protein IC50 = 4.6 nM 8.34 Agonist activity at human STING incubated for 3 hrs by fluorescence based analys... 33360799
Stimulator of interferon genes protein EC50 = 19.4 nM 7.71 Agonist activity at STING in human L929 cells assessed as IFN-beta RNA level mea... 33360799
Stimulator of interferon genes protein EC50 = 42.1 nM 7.38 Antagonist activity at STING (unknown origin) in L929 cells assessed as IFN-beta... 33360799
Unchecked Kd = 2180.0 nM 5.66 Binding affinity to human NT-647-labeled C-terminal domain STING H232 mutant (14... 33360799
Stimulator of interferon genes protein EC50 = 7010.0 nM 5.15 Agonist activity at STING in mouse 293T Cells incubated for 48 hrs by QUANTI-blu... 33360799
Stimulator of interferon genes protein EC50 = 7230.0 nM 5.14 Agonist activity at STING in human 293T hSTING-R232 Cells incubated for 48 hrs b... 33360799
Unchecked Kd = 42000.0 nM 4.38 Binding affinity to human STING H232 mutant (139 to 378 residues) expressed in E... 33360799
Stimulator of interferon genes protein Kd = 42000.0 nM 4.38 Binding affinity to C-terminal domain human STING (139 to 379 residues) assessed... 33360799
Stimulator of interferon genes protein Kd = 79000.0 nM 4.1 Binding affinity to STING (unknown origin) assessed as dissociation constant by ... 33360799

Literature References

PubMed DOI Target Context # Activities
33360799 10.1016/j.ejmech.2020.113113 Stimulator of interferon genes protein 9
33360799 10.1016/j.ejmech.2020.113113 Unchecked 2

Data from ChEMBL 36 via Core Engine