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Compound Detail

CHEMBL5090007

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

Basic Information

ChEMBL ID CHEMBL5090007
Phase Preclinical
Structure Type MOL
InChI Key IAOSONHXVQMOMS-KLDWUSTBSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

694.5
MW (Da)
2.19
ALogP
18
HBA
4
HBD
228.8
PSA (Ų)
0.17
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 C20H22F2N10O8P2S2
MW 694.54
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.25

Activity Summary

EC50 11 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 6.805 20.0 6
Unchecked
CHEMBL612545
 EC50 6.68 5.592 210.0 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 = 30.0 nM 7.52 Activation of human STING QA mutant expressed in digitonin treated HEK293T cells... 34019405
Stimulator of interferon genes protein EC50 = 50.0 nM 7.3 Activation of human STING HAQ mutant expressed in digitonin treated HEK293T cell... 34019405
Unchecked EC50 = 210.0 nM 6.68 Activation of human STING Q mutant expressed in digitonin treated HEK293T cells ... 34019405
Stimulator of interferon genes protein EC50 = 310.0 nM 6.51 Activation of wild-type human STING expressed in human THP1-Dual cells co-expres... 34019405
Unchecked EC50 = 360.0 nM 6.44 Activation of human STING REF mutant expressed in digitonin treated HEK293T cell... 34019405
Stimulator of interferon genes protein EC50 = 520.0 nM 6.28 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Stimulator of interferon genes protein EC50 = 3030.0 nM 5.52 Activation of wild-type human STING expressed in digitonin treated human THP1-Du... 34019405
Unchecked EC50 = 7290.0 nM 5.14 Induction of TNF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Unchecked EC50 = 11220.0 nM 4.95 Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs 34019405
Unchecked EC50 = 17710.0 nM 4.75 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 5

Data from ChEMBL 36 via Core Engine