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Compound Detail

CHEMBL5089205

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Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(OCOC(=O)c3ccccc3)O[C@H]2[C@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089205
Phase Preclinical
Structure Type MOL
InChI Key VXYRMCPXLZELMV-MRVPWCHISA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

930.7
MW (Da)
4.00
ALogP
24
HBA
2
HBD
299.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H34F2N10O14P2
MW 930.67
Aromatic Rings 6
Heavy Atoms 64
NP-Likeness 0.16

Activity Summary

EC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.52 6.7733 30.0 3
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.4 6.97 40.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 30.0 nM 7.52 Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 40.0 nM 7.4 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Stimulator of interferon genes protein EC50 = 40.0 nM 7.4 Activation of wild-type human STING expressed in human THP1-Dual cells co-expres... 34019405
Unchecked EC50 = 230.0 nM 6.64 Induction of TNF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 250.0 nM 6.6 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Stimulator of interferon genes protein EC50 = 330.0 nM 6.48 Activation of wild-type human STING expressed in digitonin treated human THP1-Du... 34019405
Unchecked EC50 = 700.0 nM 6.16 Induction of INF-alpha production in healthy human PBMC incubated for 16 hrs 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