Compound Detail

CHEMBL1441794

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1441794
Phase	Preclinical
Structure Type	MOL
InChI Key	PADTZIJWSMJYJO-AUWJEWJLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.8

MW (Da)

4.20

ALogP

HBA

HBD

110.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.66

EC50 2 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.66	5.59	2210.0	2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.46	5.46	3500.0	1
Eukaryotic translation initiation factor 4H CHEMBL1293274	IC50	5.3	5.3	4990.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	EC50	5.24	5.24	5800.0	1
Unchecked CHEMBL612545	IC50	5.03	5.03	9240.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	4.56	4.56	27321.0	1
Beta-galactosidase CHEMBL1293264	EC50	4.51	4.51	30826.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein phosphatase 3	IC50	=	2210.0	nM	5.66	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Dual specificity protein phosphatase 3	IC50	=	3030.0	nM	5.52	PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	3500.0	nM	5.46	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Eukaryotic translation initiation factor 4H	IC50	=	4990.0	nM	5.3	PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of...	-
Apoptotic protease-activating factor 1	EC50	=	5800.0	nM	5.24	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pa...	-
Unchecked	IC50	=	9240.0	nM	5.03	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Type-1 angiotensin II receptor	IC50	=	27321.0	nM	4.56	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Beta-galactosidase	EC50	=	30826.0	nM	4.51	PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym...	-

Data from ChEMBL 36 via Core Engine