Compound Detail

CHEMBL4875930

Enter ChEMBL ID:

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

CCCCN(c1ccc(C#N)cc1)c1cccc2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4875930
Phase	Preclinical
Structure Type	MOL
InChI Key	LGNOOPOOVSMTDT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

301.4

MW (Da)

5.04

ALogP

HBA

HBD

39.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.53	4.53	29740.0	1
HepG2 CHEMBL395	IC50	4.52	4.52	30140.0	1
B16-F10 CHEMBL612656	IC50	4.48	4.48	33070.0	1
HeLa CHEMBL399	IC50	4.37	4.37	42870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	29740.0	nM	4.53	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34455231
HepG2	IC50	=	30140.0	nM	4.52	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34455231
B16-F10	IC50	=	33070.0	nM	4.48	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	34455231
HeLa	IC50	=	42870.0	nM	4.37	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