Compound Detail

CHEMBL5198498

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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccc7c8c(cccc68)CC7)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	CHEMBL5198498
Phase	Preclinical
Structure Type	MOL
InChI Key	WDJOEADYGJCKQO-VVKUOYIHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

825.6

MW (Da)

1.18

ALogP

HBA

HBD

316.8

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 6 meas. best 5.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stimulator of interferon genes protein CHEMBL4523377	EC50	5.94	5.94	1160.0	1
Unchecked CHEMBL612545	EC50	5.82	4.852	1530.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Stimulator of interferon genes protein	EC50	=	1160.0	nM	5.94	Agonist activity at human wild type STING expressed in 293T cells by digitonin c...	36201304
Unchecked	EC50	=	1530.0	nM	5.82	Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas...	36201304
Unchecked	EC50	=	1630.0	nM	5.79	Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba...	36201304
Unchecked	EC50	=	35850.0	nM	4.45	Agonist activity at human STING Q expressed in 293T cells by digitonin cell base...	36201304
Unchecked	EC50	=	74730.0	nM	4.13	Induction of IFNalpha secretion in human PBMC incubated for 16 hrs	36201304
Unchecked	EC50	=	85200.0	nM	4.07	Induction of IFNgamma secretion in human PBMC incubated for 16 hrs	36201304

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