Compound Detail

CHEMBL4210196

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CCCCC1=C(OC)C(=O)c2cc(OC)cc(OC)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4210196
Phase	Preclinical
Structure Type	MOL
InChI Key	VNXRZDUGSBMBLD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.3

MW (Da)

3.17

ALogP

HBA

HBD

61.8

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.28	4.28	52400.0	1
HepG2 CHEMBL395	IC50	4.25	4.25	55900.0	1
HL-60 CHEMBL383	IC50	4.21	4.21	61400.0	1
NCI-H460 CHEMBL396	IC50	4.12	4.12	75200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	52400.0	nM	4.28	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	29305189
HepG2	IC50	=	55900.0	nM	4.25	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	29305189
HL-60	IC50	=	61400.0	nM	4.21	Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay	29305189
NCI-H460	IC50	=	75200.0	nM	4.12	Antiproliferative activity against human NCI-H460 cells after 48 by hrs MTT assa...	29305189

PubMed	DOI	Target Context	# Activities
29305189	10.1016/j.bmcl.2017.12.059	No relevant target	4
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