Compound Detail

CHEMBL5596719

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Cn1cncc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5596719
Phase	Preclinical
Structure Type	MOL
InChI Key	WNIKOSNVZFZGEJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.5

MW (Da)

4.45

ALogP

HBA

HBD

68.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	8.4	7.16	4.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	4.0	nM	8.4	Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (...	38008339
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	230.0	nM	6.64	Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing lucia...	38008339
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	362.0	nM	6.44	Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expr...	38008339

PubMed	DOI	Target Context	# Activities
38008339	10.1016/j.bmcl.2023.129567	Receptor-interacting serine/threonine-protein kinase 2	4
38008339	10.1016/j.bmcl.2023.129567	Vascular endothelial growth factor receptor 2	1
38008339	10.1016/j.bmcl.2023.129567	Serine/threonine-protein kinase 10	1
38008339	10.1016/j.bmcl.2023.129567	MAP kinase-interacting serine/threonine-protein kinase 2	1

Data from ChEMBL 36 via Core Engine