Compound Detail

CHEMBL5206214

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Cc1ccc2c(c1C)OC1C(CC(=O)O)=CC=CC1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5206214
Phase	Preclinical
Structure Type	MOL
InChI Key	CRAPEBCUYSHAFV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.3

MW (Da)

2.83

ALogP

HBA

HBD

63.6

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 6 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stimulator of interferon genes protein CHEMBL5169097	Kd	6.34	5.46	460.0	2
Stimulator of interferon genes protein CHEMBL4523311	Kd	6.15	5.115	710.0	2
Unchecked CHEMBL612545	Kd	6.0	5.85	990.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Stimulator of interferon genes protein	Kd	=	460.0	nM	6.34	Binding affinity to rat STING assessed as dissociation constant by isothermal ti...	33360799
Stimulator of interferon genes protein	Kd	=	710.0	nM	6.15	Binding affinity to mouse STING (154 to 340 residues) assessed as dissociation c...	33360799
Unchecked	Kd	=	990.0	nM	6.0	Binding affinity to human STING S162A/G230I/Q2661 double mutant assessed as diss...	33360799
Unchecked	Kd	=	1990.0	nM	5.7	Binding affinity to human STING S162A/Q266I double mutant assessed as dissociati...	33360799
Stimulator of interferon genes protein	Kd	=	26000.0	nM	4.58	Binding affinity to rat STING assessed as dissociation constant by isothermal ti...	33360799
Stimulator of interferon genes protein	Kd	=	83400.0	nM	4.08	Binding affinity to mouse STING assessed as dissociation constant by canning flu...	33360799

PubMed	DOI	Target Context	# Activities
33360799	10.1016/j.ejmech.2020.113113	Stimulator of interferon genes protein	4
33360799	10.1016/j.ejmech.2020.113113	Unchecked	2

Data from ChEMBL 36 via Core Engine