Compound Detail

CHEMBL5176694

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Nc1nc2c(c(-c3ccccc3)cn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccccc6)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	CHEMBL5176694
Phase	Preclinical
Structure Type	MOL
InChI Key	MHRXVNBCEANCGW-RVTALPFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

824.6

MW (Da)

2.20

ALogP

HBA

HBD

303.9

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 5 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.57	5.325	271.0	4
Stimulator of interferon genes protein CHEMBL4523377	EC50	5.19	5.19	6410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	271.0	nM	6.57	Agonist activity at human STING Q expressed in 293T cells by digitonin cell base...	36201304
Stimulator of interferon genes protein	EC50	=	6410.0	nM	5.19	Agonist activity at human wild type STING expressed in 293T cells by digitonin c...	36201304
Unchecked	EC50	=	9420.0	nM	5.03	Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba...	36201304
Unchecked	EC50	=	10300.0	nM	4.99	Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas...	36201304
Unchecked	EC50	=	19490.0	nM	4.71	Agonist activity at human STING REF expressed in 293T cells by digitonin cell ba...	36201304

PubMed	DOI	Target Context	# Activities
36201304	10.1021/acs.jmedchem.2c01305	Unchecked	4
36201304	10.1021/acs.jmedchem.2c01305	Stimulator of interferon genes protein	3

Data from ChEMBL 36 via Core Engine