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Compound Detail

CHEMBL5078789

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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 CHEMBL5078789
Phase Preclinical
Structure Type MOL
InChI Key MZDMDFWEUYOXDZ-CLRGXQBTSA-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 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.4 7.1525 40.0 4
Unchecked
CHEMBL612545
 EC50 7.16 6.7133 70.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 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 = 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 = 50.0 nM 7.3 Activation of wild-type human STING expressed in human THP1-Dual cells co-expres... 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
Unchecked EC50 = 70.0 nM 7.16 Induction of INF-gamma 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 digitonin treated human THP1-Du... 34019405
Unchecked EC50 = 240.0 nM 6.62 Induction of TNF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Unchecked EC50 = 440.0 nM 6.36 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