Compound Detail

CHEMBL1589514

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COc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1589514
Phase	Preclinical
Structure Type	MOL
InChI Key	NAAKIKHAHVUSCG-UKTHLTGXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

2.12

ALogP

HBA

HBD

71.8

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.34

EC50 3 meas. best 5.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.41	5.41	3899.0	1
NS3 CHEMBL1293269	IC50	5.34	5.34	4611.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	5.28	5.28	5304.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	EC50	5.11	5.11	7830.0	1
Intestinal-type alkaline phosphatase CHEMBL3151	IC50	4.79	4.79	16200.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.65	4.65	22300.0	1
Unchecked CHEMBL612545	IC50	4.54	4.54	28890.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	IC50	4.49	4.49	32400.0	1
Intestinal-type alkaline phosphatase CHEMBL5573	IC50	4.34	4.34	46000.0	1
Alkaline phosphatase, germ cell type CHEMBL3402	IC50	4.19	4.19	64900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Zinc finger protein mex-5	EC50	=	3899.0	nM	5.41	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
NS3	IC50	=	4611.0	nM	5.34	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
RNA-binding protein pos-1	EC50	=	5304.0	nM	5.28	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Beta-adrenergic receptor kinase 1	EC50	=	7830.0	nM	5.11	PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ...	-
Intestinal-type alkaline phosphatase	IC50	=	16200.0	nM	4.79	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Envelope glycoprotein gp160	IC50	=	22300.0	nM	4.65	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Unchecked	IC50	=	28890.0	nM	4.54	PUBCHEM_BIOASSAY: Counterscreen for HCV NS3 helicase inhibitors: Fluorescence-ba...	-
Alkaline phosphatase, tissue-nonspecific isozyme	IC50	=	32400.0	nM	4.49	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti...	-
Intestinal-type alkaline phosphatase	IC50	=	46000.0	nM	4.34	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti...	-
Alkaline phosphatase, germ cell type	IC50	=	64900.0	nM	4.19	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti...	-

Data from ChEMBL 36 via Core Engine