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Compound Detail

CHEMBL5093813

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

Basic Information

ChEMBL ID CHEMBL5093813
Phase Preclinical
Structure Type MOL
InChI Key LMPBRGUYJGJYOI-QPMBAPTHSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

662.4
MW (Da)
0.32
ALogP
18
HBA
4
HBD
269.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F2N10O10P2
MW 662.40
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.42

Activity Summary

EC50 12 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 5.9586 20.0 7
Unchecked
CHEMBL612545
 EC50 6.85 5.572 140.0 5

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 digitonin treated HEK293T cells... 34019405
Stimulator of interferon genes protein EC50 = 50.0 nM 7.3 Activation of human STING QA mutant expressed in digitonin treated HEK293T cells... 34019405
Stimulator of interferon genes protein EC50 = 130.0 nM 6.89 Activation of human STING HAQ mutant expressed in digitonin treated HEK293T cell... 34019405
Unchecked EC50 = 140.0 nM 6.85 Activation of human STING Q mutant expressed in digitonin treated HEK293T cells ... 34019405
Unchecked EC50 = 180.0 nM 6.75 Activation of human STING REF mutant expressed in digitonin treated HEK293T cell... 34019405
Stimulator of interferon genes protein EC50 = 1030.0 nM 5.99 Activation of wild-type human STING expressed in human THP1-Dual cells co-expres... 34019405
Stimulator of interferon genes protein EC50 = 7990.0 nM 5.1 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Unchecked EC50 = 8230.0 nM 5.08 Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs 34019405
Unchecked EC50 = 12780.0 nM 4.89 Induction of TNF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 19060.0 nM 4.72 Activation of wild-type human STING expressed in digitonin treated human THP1-Du... 34019405
Unchecked EC50 = 50960.0 nM 4.29 Induction of INF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 96500.0 nM 4.01 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 7
34019405 10.1021/acs.jmedchem.1c00301 Unchecked 5

Data from ChEMBL 36 via Core Engine