Compound Detail

CHEMBL4859846

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COc1cc(N(C)c2ccnc(C)n2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859846
Phase	Preclinical
Structure Type	MOL
InChI Key	JGVUCJVCTXBCJZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

289.3

MW (Da)

2.58

ALogP

HBA

HBD

56.7

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.9	4.9	12680.0	1
MCF7 CHEMBL387	IC50	4.84	4.84	14530.0	1
B16-F10 CHEMBL612656	IC50	4.81	4.81	15370.0	1
HeLa CHEMBL399	IC50	4.79	4.79	16200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	12680.0	nM	4.9	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34455231
MCF7	IC50	=	14530.0	nM	4.84	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34455231
B16-F10	IC50	=	15370.0	nM	4.81	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	34455231
HeLa	IC50	=	16200.0	nM	4.79	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