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Compound Detail

CHEMBL5074770

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CC(C)(C)C(=O)OCS[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5074770
Phase Preclinical
Structure Type MOL
InChI Key AHDOYBXQIUSLFF-OHZGCLDASA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

922.8
MW (Da)
4.90
ALogP
24
HBA
2
HBD
281.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42F2N10O12P2S2
MW 922.82
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness 0.16

Activity Summary

EC50 7 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.7 7.1475 20.0 4
Unchecked
CHEMBL612545
 EC50 7.05 6.98 90.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 20.0 nM 7.7 Activation of wild-type human STING expressed in human THP1-Dual cells co-expres... 34019405
Stimulator of interferon genes protein EC50 = 60.0 nM 7.22 Activation of wild-type human STING expressed in digitonin treated human THP1-Du... 34019405
Unchecked EC50 = 90.0 nM 7.05 Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs 34019405
Unchecked EC50 = 100.0 nM 7.0 Induction of TNF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 120.0 nM 6.92 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Unchecked EC50 = 130.0 nM 6.89 Induction of INF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 180.0 nM 6.75 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405

Literature References

PubMed DOI Target Context # Activities
34019405 10.1021/acs.jmedchem.1c00301 Stimulator of interferon genes protein 8
34019405 10.1021/acs.jmedchem.1c00301 Unchecked 6

Data from ChEMBL 36 via Core Engine