Compound Detail

CHEMBL1480238

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COC(=O)c1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1480238
Phase	Preclinical
Structure Type	MOL
InChI Key	HSJGHXJDAJQGPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

4.71

ALogP

HBA

HBD

64.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.64

EC50 2 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tumor necrosis factor CHEMBL1825	IC50	6.64	6.64	230.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	6.52	6.52	300.0	1
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	6.37	6.37	429.0	1
Unchecked CHEMBL612545	IC50	6.29	5.06	510.0	3
HEK293 CHEMBL614818	IC50	6.18	5.6367	666.2	3
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.55	5.55	2802.0	1
HEK293 CHEMBL614818	EC50	5.52	5.52	3030.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tumor necrosis factor	IC50	=	230.0	nM	6.64	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re...	-
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	300.0	nM	6.52	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	429.0	nM	6.37	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of...	-
Unchecked	IC50	=	510.0	nM	6.29	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
HEK293	IC50	=	666.25	nM	6.18	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
HEK293	IC50	=	1917.0	nM	5.72	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	2802.03	nM	5.55	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
HEK293	EC50	=	3030.0	nM	5.52	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	IC50	=	9760.0	nM	5.01	PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised...	-
Unchecked	IC50	=	24600.0	nM	4.61	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	52900.0	nM	4.28	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-

Data from ChEMBL 36 via Core Engine