Compound Detail

CHEMBL4793309

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O=C(Cn1c(CCCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4793309
Phase	Preclinical
Structure Type	MOL
InChI Key	LGTROFFOBFDVEX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.6

MW (Da)

4.53

ALogP

HBA

HBD

76.0

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	5.24	5.24	5700.0	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	4.75	4.75	17700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	5700.0	nM	5.24	Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reductio...	32014680
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	17700.0	nM	4.75	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	Unchecked	4
32014680	10.1016/j.ejmech.2020.112089	Nucleotide-binding oligomerization domain-containing protein 1	3
32014680	10.1016/j.ejmech.2020.112089	Nucleotide-binding oligomerization domain-containing protein 2	3
32014680	10.1016/j.ejmech.2020.112089	HEK293	2
32014680	10.1016/j.ejmech.2020.112089	THP-1	1

Data from ChEMBL 36 via Core Engine