Compound Detail

CHEMBL4591097

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Nc1nc2c([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4O)scc2c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4591097
Phase	Preclinical
Structure Type	MOL
InChI Key	ATWRTGLUFWPIFL-MWSGHWIZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

690.5

MW (Da)

-0.93

ALogP

HBA

HBD

311.8

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stimulator of interferon genes protein CHEMBL4523377	EC50	7.3	6.595	50.0	4
Unchecked CHEMBL612545	EC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Stimulator of interferon genes protein	EC50	=	50.0	nM	7.3	Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in ...	31715099
Stimulator of interferon genes protein	EC50	=	110.0	nM	6.96	Activation of recombinant human wild-type STING expressed in 293T cells measured...	31715099
Stimulator of interferon genes protein	EC50	=	250.0	nM	6.6	Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expresse...	31715099
Stimulator of interferon genes protein	EC50	=	3000.0	nM	5.52	Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c...	31715099
Unchecked	EC50	=	6000.0	nM	5.22	Activation of recombinant human STING haplotype R232H mutant expressed in 293T c...	31715099

PubMed	DOI	Target Context	# Activities
31715099	10.1021/acs.jmedchem.9b01062	Stimulator of interferon genes protein	14
31715099	10.1021/acs.jmedchem.9b01062	Unchecked	3
31715099	10.1021/acs.jmedchem.9b01062	Monocyte	1

Data from ChEMBL 36 via Core Engine