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Compound Detail

CHEMBL5190773

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Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190773
Phase Preclinical
Structure Type MOL
InChI Key IZJJFUQKKZFVLH-ZILBRCNQSA-N
2
Targets
15
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

690.5
MW (Da)
0.24
ALogP
20
HBA
6
HBD
269.2
PSA (Ų)
0.12
QED
3
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N10O10P2S2
MW 690.55
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.58

Activity Summary

EC50 15 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.1 5.8555 80.0 11
Unchecked
CHEMBL612545
 EC50 5.79 5.045 1640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 80.0 nM 7.1 Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -p... 37567057
Stimulator of interferon genes protein EC50 = 131.4 nM 6.88 Agonist activity at STING in PMA-treated human THP-1 reporter cells incubated fo... 36198216
Stimulator of interferon genes protein EC50 = 154.3 nM 6.81 Agonist activity at STING in human THP-1 reporter cells incubated for 4 hrs in p... 36198216
Stimulator of interferon genes protein EC50 = 230.0 nM 6.64 Agonist activity at STING G230A/R293Q mutant (unknown origin) expressed in digit... 37567057
Stimulator of interferon genes protein EC50 = 260.0 nM 6.58 Agonist activity at STING R71H/G230A/R293Q mutant (unknown origin) expressed in ... 37567057
Stimulator of interferon genes protein EC50 = 1010.0 nM 6.0 Agonist activity at STING R293Q mutant (unknown origin) expressed in digitonin -... 37567057
Unchecked EC50 = 1640.0 nM 5.79 Agonist activity at STING R232H mutant (unknown origin) expressed in digitonin -... 37567057
Stimulator of interferon genes protein EC50 = 2918.3 nM 5.54 Agonist activity at STING in human THP-1 reporter cells incubated for 24 hrs by ... 36198216
Stimulator of interferon genes protein EC50 = 3320.0 nM 5.48 Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells ... 37567057
Stimulator of interferon genes protein EC50 = 24180.0 nM 4.62 Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells ... 37567057
Stimulator of interferon genes protein EC50 = 41500.0 nM 4.38 Agonist activity at STING (unknown origin) 35671593
Stimulator of interferon genes protein EC50 = 41500.0 nM 4.38 Agonist activity at STING in human THP-1 cells by IFN-reporter based assay 37027512
Unchecked EC50 = 50000.0 nM 4.3 Induction of cytokine production in human PBMC cells assessed as IFN-alpha level... 37567057

Literature References

PubMed DOI Target Context # Activities
36198216 10.1016/j.ejmech.2022.114796 Stimulator of interferon genes protein 8
37567057 10.1016/j.ejmech.2023.115685 Stimulator of interferon genes protein 8
37567057 10.1016/j.ejmech.2023.115685 Unchecked 4
35671593 10.1016/j.ejmech.2022.114482 Stimulator of interferon genes protein 1
36198216 10.1016/j.ejmech.2022.114796 CT26 1
36198216 10.1016/j.ejmech.2022.114796 ADMET 1
37027512 10.1021/acs.jmedchem.2c02046 Stimulator of interferon genes protein 1

Data from ChEMBL 36 via Core Engine