Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5073386

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)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(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 CHEMBL5073386
Phase Preclinical
Structure Type MOL
InChI Key MZDMDFWEUYOXDZ-GVDXARJFSA-N
2
Targets
7
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

890.7
MW (Da)
3.46
ALogP
24
HBA
2
HBD
299.8
PSA (Ų)
0.15
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 C32H42F2N10O14P2
MW 890.69
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness 0.23

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 7.425 20.0 4
Unchecked
CHEMBL612545
 EC50 7.22 6.9467 60.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.167 hr Homo sapiens
T1/2 0.03333 hr Mus musculus

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 HEK293T cells co-expressing IRF... 34019405
Stimulator of interferon genes protein EC50 = 30.0 nM 7.52 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Stimulator of interferon genes protein EC50 = 30.0 nM 7.52 Activation of wild-type human STING expressed in human THP1-Dual cells co-expres... 34019405
Unchecked EC50 = 60.0 nM 7.22 Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs 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
Unchecked EC50 = 110.0 nM 6.96 Induction of TNF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Unchecked EC50 = 220.0 nM 6.66 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
34019405 10.1021/acs.jmedchem.1c00301 ADMET 2

Data from ChEMBL 36 via Core Engine