Compound Detail

CHEMBL4209903

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COc1cc(OC)c2c(c1)C(=O)C(O)=C(CCC1CCCCC1)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4209903
Phase	Preclinical
Structure Type	MOL
InChI Key	DTVIZPPYSCOESV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

4.26

ALogP

HBA

HBD

72.8

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.3	4.3	49900.0	1
A549 CHEMBL392	IC50	4.11	4.11	78500.0	1
HeLa CHEMBL399	IC50	4.1	4.1	79400.0	1
NCI-H460 CHEMBL396	IC50	4.06	4.06	86200.0	1
HL-60 CHEMBL383	IC50	4.02	4.02	95800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	49900.0	nM	4.3	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	29305189
A549	IC50	=	78500.0	nM	4.11	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	29305189
HeLa	IC50	=	79400.0	nM	4.1	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	29305189
NCI-H460	IC50	=	86200.0	nM	4.06	Antiproliferative activity against human NCI-H460 cells after 48 by hrs MTT assa...	29305189
HL-60	IC50	=	95800.0	nM	4.02	Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay	29305189

PubMed	DOI	Target Context	# Activities
29305189	10.1016/j.bmcl.2017.12.059	A549	1
29305189	10.1016/j.bmcl.2017.12.059	HepG2	1
29305189	10.1016/j.bmcl.2017.12.059	HeLa	1
29305189	10.1016/j.bmcl.2017.12.059	NCI-H460	1
29305189	10.1016/j.bmcl.2017.12.059	HL-60	1

Data from ChEMBL 36 via Core Engine