Compound Detail

CHEMBL4871544

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CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CCO)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4871544
Phase	Preclinical
Structure Type	MOL
InChI Key	AOFHPWKDAJCJHE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.6

MW (Da)

3.92

ALogP

HBA

HBD

92.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	IC50	7.75	7.75	18.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	6.57	6.57	270.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	IC50	=	18.0	nM	7.75	Inhibition of human ALK2 using casein as substrate incubated for 30 mins in pres...	33601309
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	270.0	nM	6.57	Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP ...	33601309
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	30000.0	nM	4.52	Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as subs...	33601309

PubMed	DOI	Target Context	# Activities
33601309	10.1016/j.ejmech.2021.113252	Activin receptor type-1	1
33601309	10.1016/j.ejmech.2021.113252	Receptor-interacting serine/threonine-protein kinase 2	1
33601309	10.1016/j.ejmech.2021.113252	Nucleotide-binding oligomerization domain-containing protein 2	1

Data from ChEMBL 36 via Core Engine