Compound Detail

CHEMBL1434502

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Cc1ccc2c(c1)CCCN2S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1434502
Phase	Preclinical
Structure Type	MOL
InChI Key	OYXOVLGWEWVGLY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.5

MW (Da)

4.09

ALogP

HBA

HBD

103.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.37

IC50 4 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.37	5.335	4223.0	2
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	5.35	5.35	4450.0	1
Tumor necrosis factor CHEMBL1825	IC50	5.12	5.12	7520.0	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	5.04	5.04	9050.0	1
HEK293 CHEMBL614818	EC50	5.03	5.03	9320.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	4.9	4.9	12600.0	1
HEK293 CHEMBL614818	IC50	4.8	4.8	15901.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	4223.0	nM	5.37	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	4450.0	nM	5.35	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	EC50	=	4951.0	nM	5.3	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Tumor necrosis factor	IC50	=	7520.0	nM	5.12	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	9050.0	nM	5.04	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
HEK293	EC50	=	9320.0	nM	5.03	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	12600.0	nM	4.9	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of...	-
HEK293	IC50	=	15901.0	nM	4.8	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-

Data from ChEMBL 36 via Core Engine