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Compound Detail

CHEMBL5075359

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

Basic Information

ChEMBL ID CHEMBL5075359
Phase Preclinical
Structure Type MOL
InChI Key PODJJDFZEXASEU-CFRPJWIQSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

918.7
MW (Da)
4.24
ALogP
24
HBA
2
HBD
299.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H46F2N10O14P2
MW 918.74
Aromatic Rings 4
Heavy Atoms 62
NP-Likeness 0.22

Activity Summary

EC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.4 7.8 4.0 3
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 8.0 7.455 10.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4.0 nM 8.4 Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 10.0 nM 8.0 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
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
Unchecked EC50 = 20.0 nM 7.7 Induction of TNF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Unchecked EC50 = 50.0 nM 7.3 Induction of INF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 70.0 nM 7.16 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Stimulator of interferon genes protein EC50 = 110.0 nM 6.96 Activation of wild-type human STING expressed in digitonin treated human THP1-Du... 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