Compound Detail

CHEMBL5209233

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N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5209233
Phase	Preclinical
Structure Type	MOL
InChI Key	JUTGWDFAFWDEPZ-RKNFDJLMSA-N
Parent Compound	CHEMBL4566174
Active Moiety	CHEMBL4566174

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.4

MW (Da)

-0.28

ALogP

HBA

HBD

289.2

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 5.76

IC50 2 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stimulator of interferon genes protein CHEMBL4523377	IC50	8.89	8.445	1.3	2
Stimulator of interferon genes protein CHEMBL4523377	EC50	5.76	5.76	1740.0	1
Stimulator of interferon genes protein CHEMBL4523311	EC50	4.63	4.63	23300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Stimulator of interferon genes protein	IC50	=	1.3	nM	8.89	Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incub...	35332774
Stimulator of interferon genes protein	IC50	=	10.0	nM	8.0	Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubat...	35332774
Stimulator of interferon genes protein	EC50	=	1740.0	nM	5.76	Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in...	35332774
Stimulator of interferon genes protein	EC50	=	23300.0	nM	4.63	Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase i...	35332774

PubMed	DOI	Target Context	# Activities
35332774	10.1021/acs.jmedchem.1c02197	Stimulator of interferon genes protein	8

Data from ChEMBL 36 via Core Engine