Compound Detail

CHEMBL4850892

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N#Cc1ccc(Nc2cccc3ncccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850892
Phase	Preclinical
Structure Type	MOL
InChI Key	DNHNAEULYKNWAD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.3

MW (Da)

3.85

ALogP

HBA

HBD

48.7

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.45	4.45	35630.0	1
HepG2 CHEMBL395	IC50	4.43	4.43	37510.0	1
B16-F10 CHEMBL612656	IC50	4.39	4.39	40370.0	1
HeLa CHEMBL399	IC50	4.37	4.37	43180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	35630.0	nM	4.45	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34455231
HepG2	IC50	=	37510.0	nM	4.43	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34455231
B16-F10	IC50	=	40370.0	nM	4.39	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	34455231
HeLa	IC50	=	43180.0	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