Compound Detail

CHEMBL590023

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O=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL590023
Phase	Preclinical
Structure Type	MOL
InChI Key	LQGIBYQHUCRPIP-WUXMJOGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.2

MW (Da)

4.58

ALogP

HBA

HBD

59.3

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.8

EC50 1 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.8	5.8	1600.0	1
Hepatitis C virus CHEMBL379	EC50	4.88	4.88	13200.0	1
MCF7 CHEMBL387	IC50	4.76	4.76	17300.0	1
Insulin receptor CHEMBL1981	IC50	4.56	4.56	27300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	IC50	=	1600.0	nM	5.8	Inhibition of IGF1R by ELISA	20178321
Hepatitis C virus	EC50	=	13200.0	nM	4.88	Antiviral activity against HCV genotype 1b infected in human HuH5.2 cells with p...	27810598
MCF7	IC50	=	17300.0	nM	4.76	Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay	20178321
Insulin receptor	IC50	=	27300.0	nM	4.56	Inhibition of IR by ELISA	20178321

PubMed	DOI	Target Context	# Activities
20178321	10.1021/jm901798e	Insulin-like growth factor 1 receptor	1
20178321	10.1021/jm901798e	Insulin receptor	1
20178321	10.1021/jm901798e	MCF7	1
27810598	10.1016/j.ejmech.2016.10.043	Hepatitis C virus	1
27810598	10.1016/j.ejmech.2016.10.043	Huh-5-2	1
27810598	10.1016/j.ejmech.2016.10.043	Unchecked	1

Data from ChEMBL 36 via Core Engine