Compound Detail

CHEMBL4879267

Enter ChEMBL ID:

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

CCCCN(c1cc(OC)c(OC)c(OC)c1)c1cccc2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4879267
Phase	Preclinical
Structure Type	MOL
InChI Key	JCPCFIPDRQEBAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.5

MW (Da)

5.20

ALogP

HBA

HBD

43.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.16	5.16	6997.0	1
B16-F10 CHEMBL612656	IC50	5.12	5.12	7651.0	1
MCF7 CHEMBL387	IC50	5.08	5.08	8327.0	1
HeLa CHEMBL399	IC50	5.03	5.03	9286.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	6997.0	nM	5.16	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34455231
B16-F10	IC50	=	7651.0	nM	5.12	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	34455231
MCF7	IC50	=	8327.0	nM	5.08	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34455231
HeLa	IC50	=	9286.0	nM	5.03	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