Compound Detail

CHEMBL4859538

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CN(c1ccc(F)c(Cl)c1)c1cccc2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859538
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYNOQSQMVKXXQS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.7

MW (Da)

4.80

ALogP

HBA

HBD

16.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.7	4.7	20120.0	1
MCF7 CHEMBL387	IC50	4.63	4.63	23640.0	1
B16-F10 CHEMBL612656	IC50	4.59	4.59	25520.0	1
HeLa CHEMBL399	IC50	4.51	4.51	30870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	20120.0	nM	4.7	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34455231
MCF7	IC50	=	23640.0	nM	4.63	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34455231
B16-F10	IC50	=	25520.0	nM	4.59	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	34455231
HeLa	IC50	=	30870.0	nM	4.51	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