Compound Detail

CHEMBL4871135

Enter ChEMBL ID:

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

COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(/C=C/C(=O)Nc2ccccc2N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4871135
Phase	Preclinical
Structure Type	MOL
InChI Key	NWGARZQVXCWTGT-FMIVXFBMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.5

MW (Da)

4.19

ALogP

HBA

HBD

109.1

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.98	5.98	1044.0	1
MCF7 CHEMBL387	IC50	5.93	5.93	1180.0	1
HepG2 CHEMBL395	IC50	5.81	5.81	1557.0	1
MGC-803 CHEMBL3706566	IC50	5.79	5.79	1614.0	1
U-937 CHEMBL612794	IC50	5.78	5.78	1678.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1044.0	nM	5.98	Antiproliferative activity against human HeLa cells assessed as cell growth inhi...	34454126
MCF7	IC50	=	1180.0	nM	5.93	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	34454126
HepG2	IC50	=	1557.0	nM	5.81	Antiproliferative activity against human HepG2 cells assessed as cell growth inh...	34454126
MGC-803	IC50	=	1614.0	nM	5.79	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	34454126
U-937	IC50	=	1678.0	nM	5.78	Antiproliferative activity against human U-937 cells assessed as cell growth inh...	34454126

PubMed	DOI	Target Context	# Activities
34454126	10.1016/j.ejmech.2021.113790	U-937	1
34454126	10.1016/j.ejmech.2021.113790	A549	1
34454126	10.1016/j.ejmech.2021.113790	MGC-803	1
34454126	10.1016/j.ejmech.2021.113790	HepG2	1
34454126	10.1016/j.ejmech.2021.113790	MCF7	1
34454126	10.1016/j.ejmech.2021.113790	HeLa	1

Data from ChEMBL 36 via Core Engine