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Compound Detail

CHEMBL5181208

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Cc1cn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181208
Phase Preclinical
Structure Type MOL
InChI Key MFGDEFIQBGBXIP-NAGRZYTCSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

687.5
MW (Da)
-1.43
ALogP
19
HBA
7
HBD
316.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N9O13P2
MW 687.46
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness 0.66

Activity Summary

EC50 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 8.05 6.275 9.0 2
Unchecked
CHEMBL612545
 EC50 7.1 5.9129 80.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 9.0 nM 8.05 Agonist activity at human wild type STING expressed in 293T cells by digitonin c... 36201304
Unchecked EC50 = 80.0 nM 7.1 Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas... 36201304
Unchecked EC50 = 82.0 nM 7.09 Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 189.0 nM 6.72 Agonist activity at human STING REF expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 275.0 nM 6.56 Agonist activity at human STING Q expressed in 293T cells by digitonin cell base... 36201304
Unchecked EC50 = 7800.0 nM 5.11 Induction of IFNgamma secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 30600.0 nM 4.51 Induction of IFNalpha secretion in human PBMC incubated for 16 hrs 36201304
Stimulator of interferon genes protein EC50 = 31300.0 nM 4.5 Agonist activity at human wild type full length STING expressed in 293T cells in... 36201304
Unchecked EC50 = 50600.0 nM 4.3 Induction of TNFalpha secretion in human PBMC incubated for 16 hrs 36201304

Literature References

PubMed DOI Target Context # Activities
36201304 10.1021/acs.jmedchem.2c01305 Unchecked 8
36201304 10.1021/acs.jmedchem.2c01305 Stimulator of interferon genes protein 3

Data from ChEMBL 36 via Core Engine