Compound Detail

CHEMBL5086556

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O=C(OCC(F)(F)F)c1cc(F)cc2cc(CNC(=O)c3cnn4cccnc34)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5086556
Phase	Preclinical
Structure Type	MOL
InChI Key	KDEKUQAFQHFZPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.3

MW (Da)

3.26

ALogP

HBA

HBD

98.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stimulator of interferon genes protein CHEMBL4523377	EC50	6.4	6.34	400.0	2
Stimulator of interferon genes protein CHEMBL4523311	EC50	5.72	5.72	1900.0	1

Parameter	Value	Units	Species
T1/2	0.4333	hr	Homo sapiens
T1/2	0.03833	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Stimulator of interferon genes protein	EC50	=	400.0	nM	6.4	Agonist activity at STING in human THP1-Dual cells assessed as NF-kappaB reporte...	35108011
Stimulator of interferon genes protein	EC50	=	530.0	nM	6.28	Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter acti...	35108011
Stimulator of interferon genes protein	EC50	=	1900.0	nM	5.72	Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter ...	35108011

PubMed	DOI	Target Context	# Activities
35108011	10.1021/acs.jmedchem.1c01986	Stimulator of interferon genes protein	12
35108011	10.1021/acs.jmedchem.1c01986	ADMET	7

Data from ChEMBL 36 via Core Engine