Compound Detail

CHEMBL2332983

Enter ChEMBL ID:

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

COc1ccc2c3c1C(=O)c1ccccc1C3=NCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2332983
Phase	Preclinical
Structure Type	MOL
InChI Key	YRNGDHOGVNYWCI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.3

MW (Da)

2.63

ALogP

HBA

HBD

38.7

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MES-1 CHEMBL614923	IC50	4.76	4.76	17200.0	1
J82 CHEMBL614586	IC50	4.47	4.47	33900.0	1
MRC5 CHEMBL614181	IC50	4.3	4.3	50500.0	1
AGS CHEMBL613860	IC50	4.21	4.21	62100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MES-1	IC50	=	17200.0	nM	4.76	Cytotoxicity against human SKMES1 cells assessed as cell viability after 72 hrs ...	23454511
J82	IC50	=	33900.0	nM	4.47	Cytotoxicity against human J82 cells assessed as cell viability after 72 hrs by ...	23454511
MRC5	IC50	=	50500.0	nM	4.3	Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by...	23454511
AGS	IC50	=	62100.0	nM	4.21	Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ...	23454511

PubMed	DOI	Target Context	# Activities
23454511	10.1016/j.ejmech.2013.01.049	AGS	1
23454511	10.1016/j.ejmech.2013.01.049	MRC5	1
23454511	10.1016/j.ejmech.2013.01.049	J82	1
23454511	10.1016/j.ejmech.2013.01.049	SK-MES-1	1

Data from ChEMBL 36 via Core Engine