Compound Detail

CHEMBL4868080

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CN(c1ccc(C#N)cc1)c1cccc2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4868080
Phase	Preclinical
Structure Type	MOL
InChI Key	XAWYRWQEHCJANJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

259.3

MW (Da)

3.87

ALogP

HBA

HBD

39.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16-F10 CHEMBL612656	IC50	4.6	4.6	25160.0	1
HepG2 CHEMBL395	IC50	4.54	4.54	28690.0	1
MCF7 CHEMBL387	IC50	4.51	4.51	30910.0	1
HeLa CHEMBL399	IC50	4.44	4.44	36480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16-F10	IC50	=	25160.0	nM	4.6	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	34455231
HepG2	IC50	=	28690.0	nM	4.54	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34455231
MCF7	IC50	=	30910.0	nM	4.51	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34455231
HeLa	IC50	=	36480.0	nM	4.44	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