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Compound Detail

CHEMBL5175129

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cc7ccccc7s6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175129
Phase Preclinical
Structure Type MOL
InChI Key SZELURKTJPNOEZ-CGZJSAOLSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

805.6
MW (Da)
1.15
ALogP
20
HBA
7
HBD
316.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N9O13P2S
MW 805.62
Aromatic Rings 6
Heavy Atoms 54
NP-Likeness 0.33

Activity Summary

EC50 9 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 7.46 6.26 35.0 2
Unchecked
CHEMBL612545
 EC50 6.71 6.22 195.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 35.0 nM 7.46 Agonist activity at human wild type STING expressed in 293T cells by digitonin c... 36201304
Unchecked EC50 = 195.0 nM 6.71 Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 250.0 nM 6.6 Agonist activity at human STING Q expressed in 293T cells by digitonin cell base... 36201304
Unchecked EC50 = 330.0 nM 6.48 Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas... 36201304
Unchecked EC50 = 350.0 nM 6.46 Agonist activity at human STING REF expressed in 293T cells by digitonin cell ba... 36201304
Unchecked EC50 = 870.0 nM 6.06 Induction of IFNgamma secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 1430.0 nM 5.84 Induction of TNFalpha secretion in human PBMC incubated for 16 hrs 36201304
Unchecked EC50 = 4040.0 nM 5.39 Induction of IFNalpha secretion in human PBMC incubated for 16 hrs 36201304
Stimulator of interferon genes protein EC50 = 8690.0 nM 5.06 Agonist activity at human wild type full length STING expressed in 293T cells in... 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