Compound Detail

CHEMBL5180218

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CCCC#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	CHEMBL5180218
Phase	Preclinical
Structure Type	MOL
InChI Key	NRXKRVXXOYRXIG-JIUDXVAXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

739.5

MW (Da)

-0.58

ALogP

HBA

HBD

316.8

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 6 meas. best 6.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stimulator of interferon genes protein CHEMBL4523377	EC50	6.94	6.94	116.0	1
Unchecked CHEMBL612545	EC50	6.74	6.0225	181.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Stimulator of interferon genes protein	EC50	=	116.0	nM	6.94	Agonist activity at human wild type STING expressed in 293T cells by digitonin c...	36201304
Unchecked	EC50	=	181.0	nM	6.74	Agonist activity at human STING AQ expressed in 293T cells by digitonin cell bas...	36201304
Unchecked	EC50	=	243.0	nM	6.61	Agonist activity at human STING HAQ expressed in 293T cells by digitonin cell ba...	36201304
Unchecked	EC50	=	2710.0	nM	5.57	Agonist activity at human STING Q expressed in 293T cells by digitonin cell base...	36201304
Unchecked	EC50	=	6770.0	nM	5.17	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