Compound Detail

CHEMBL4875069

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CCCCN(c1cc(OC)c(OC)c(OC)c1)c1c2ccc(Cl)cc2nc2ccc(OC)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4875069
Phase	Preclinical
Structure Type	MOL
InChI Key	CVRQZOPDBSDPNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.0

MW (Da)

7.01

ALogP

HBA

HBD

53.0

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.46	5.46	3503.0	1
B16-F10 CHEMBL612656	IC50	5.33	5.33	4663.0	1
MCF7 CHEMBL387	IC50	5.31	5.31	4864.0	1
HeLa CHEMBL399	IC50	5.22	5.22	6079.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	3503.0	nM	5.46	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34455231
B16-F10	IC50	=	4663.0	nM	5.33	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	34455231
MCF7	IC50	=	4864.0	nM	5.31	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34455231
HeLa	IC50	=	6079.0	nM	5.22	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34455231

PubMed	DOI	Target Context	# Activities
34455231	10.1016/j.bmc.2021.116376	B16-F10	1
34455231	10.1016/j.bmc.2021.116376	HepG2	1
34455231	10.1016/j.bmc.2021.116376	HeLa	1
34455231	10.1016/j.bmc.2021.116376	MCF7	1

Data from ChEMBL 36 via Core Engine