Compound Detail

CHEMBL1312200

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O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1312200
Phase	Preclinical
Structure Type	MOL
InChI Key	BTQVPFQZFLLHAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

524.4

MW (Da)

4.64

ALogP

HBA

HBD

101.3

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.24

EC50 2 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tumor necrosis factor CHEMBL1825	IC50	5.24	5.24	5700.0	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	5.22	5.22	5990.0	1
HEK293 CHEMBL614818	EC50	5.21	5.21	6110.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	5.15	5.15	7040.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	5.1	5.1	7920.0	1
HEK293 CHEMBL614818	IC50	4.99	4.99	10176.0	1
Phospholipase A2 CHEMBL4426	IC50	4.92	4.92	12100.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	4.86	4.86	13900.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.84	4.84	14400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tumor necrosis factor	IC50	=	5700.0	nM	5.24	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	5990.0	nM	5.22	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
HEK293	EC50	=	6110.0	nM	5.21	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	7040.0	nM	5.15	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of...	-
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	7920.0	nM	5.1	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	IC50	=	10176.0	nM	4.99	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Phospholipase A2	IC50	=	12100.0	nM	4.92	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-
Cysteine protease ATG4B	IC50	=	13900.0	nM	4.86	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Envelope glycoprotein gp160	IC50	=	14400.0	nM	4.84	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-

Data from ChEMBL 36 via Core Engine