Compound Detail

CHEMBL4874505

Enter ChEMBL ID:

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

COc1ccc(N(C)c2ccnc(C)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4874505
Phase	Preclinical
Structure Type	MOL
InChI Key	AYCKDJZRXKAISP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

228.3

MW (Da)

3.17

ALogP

HBA

HBD

25.4

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.88	4.88	13270.0	1
HepG2 CHEMBL395	IC50	4.81	4.81	15480.0	1
B16-F10 CHEMBL612656	IC50	4.81	4.81	15370.0	1
HeLa CHEMBL399	IC50	4.73	4.73	18650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	13270.0	nM	4.88	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
HepG2	IC50	=	15480.0	nM	4.81	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34455231
HeLa	IC50	=	18650.0	nM	4.73	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