Compound Detail

CHEMBL3196976

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CC1=C(C)/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3196976
Phase	Preclinical
Structure Type	MOL
InChI Key	HBNYMWXXUGEESV-SQFISAMPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

2.22

ALogP

HBA

HBD

72.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.25

IC50 5 meas. best 5.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	6.25	5.6775	557.0	4
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.67	5.67	2130.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	5.58	5.47	2653.0	2
X-box-binding protein 1 CHEMBL1741176	IC50	5.54	5.54	2890.0	1
Unchecked CHEMBL612545	EC50	5.34	5.34	4566.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.18	5.18	6612.4	1
Protein RecA CHEMBL1741171	EC50	5.11	5.11	7720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	557.0	nM	6.25	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
DNA damage-inducible transcript 3 protein	IC50	=	2130.0	nM	5.67	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Sphingosine 1-phosphate receptor 2	IC50	=	2653.0	nM	5.58	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
BJ	EC50	=	2777.0	nM	5.56	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	2918.0	nM	5.54	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
X-box-binding protein 1	IC50	=	2890.0	nM	5.54	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
BJ	EC50	=	4321.0	nM	5.36	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Sphingosine 1-phosphate receptor 2	IC50	=	4326.0	nM	5.36	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
Unchecked	EC50	=	4566.0	nM	5.34	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Mannose-6-phosphate isomerase	IC50	=	6612.4	nM	5.18	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Protein RecA	EC50	=	7720.0	nM	5.11	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-

Data from ChEMBL 36 via Core Engine