Compound Detail

CHEMBL4778195

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CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4778195
Phase	Preclinical
Structure Type	MOL
InChI Key	UKXFMMMDLFPBJW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.6

MW (Da)

4.03

ALogP

HBA

HBD

84.3

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	6.2	6.2	630.0	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	5.59	5.59	2560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	630.0	nM	6.2	Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reductio...	32014680
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	2560.0	nM	5.59	Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reductio...	32014680

PubMed	DOI	Target Context	# Activities
32014680	10.1016/j.ejmech.2020.112089	HEK293	2
32014680	10.1016/j.ejmech.2020.112089	Nucleotide-binding oligomerization domain-containing protein 1	1
32014680	10.1016/j.ejmech.2020.112089	Nucleotide-binding oligomerization domain-containing protein 2	1
38301029	10.1021/acs.jmedchem.3c02094	Nucleotide-binding oligomerization domain-containing protein 2	1

Data from ChEMBL 36 via Core Engine