Compound Detail

CHEMBL2312006

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COc1cc2c3c(ncc(Br)c3c1)-c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2312006
Phase	Preclinical
Structure Type	MOL
InChI Key	GDUPXXWNQPSZKY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.2

MW (Da)

4.22

ALogP

HBA

HBD

39.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
J82 CHEMBL614586	IC50	5.62	5.62	2400.0	1
AGS CHEMBL613860	IC50	5.48	5.48	3300.0	1
SK-MES-1 CHEMBL614923	IC50	5.04	5.04	9200.0	1
MRC5 CHEMBL614181	IC50	4.54	4.54	28900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
J82	IC50	=	2400.0	nM	5.62	Cytotoxicity against human J82 cells assessed as cell viability after 72 hrs by ...	23454511
AGS	IC50	=	3300.0	nM	5.48	Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ...	23454511
SK-MES-1	IC50	=	9200.0	nM	5.04	Cytotoxicity against human SKMES1 cells assessed as cell viability after 72 hrs ...	23454511
MRC5	IC50	=	28900.0	nM	4.54	Cytotoxicity against human MRC5 cells	23164712
MRC5	IC50	=	28900.0	nM	4.54	Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by...	23454511

PubMed	DOI	Target Context	# Activities
23454511	10.1016/j.ejmech.2013.01.049	ADMET	3
23164712	10.1016/j.bmcl.2012.10.092	Unchecked	1
23164712	10.1016/j.bmcl.2012.10.092	MRC5	1
23164712	10.1016/j.bmcl.2012.10.092	Plasmodium falciparum	1
23454511	10.1016/j.ejmech.2013.01.049	MRC5	1
23454511	10.1016/j.ejmech.2013.01.049	SK-MES-1	1
23454511	10.1016/j.ejmech.2013.01.049	AGS	1
23454511	10.1016/j.ejmech.2013.01.049	J82	1

Data from ChEMBL 36 via Core Engine