Compound Detail

CHEMBL4846570

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Oc1ccc(C(=O)NO)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4846570
Phase	Preclinical
Structure Type	MOL
InChI Key	ZIILXCWHYWUBQF-WAYWQWQTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.5

MW (Da)

4.20

ALogP

HBA

HBD

108.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.31	6.31	485.0	1
MGC-803 CHEMBL3706566	IC50	5.96	5.96	1093.0	1
A549 CHEMBL392	IC50	5.61	5.61	2441.0	1
HeLa CHEMBL399	IC50	5.61	5.61	2441.0	1
U-937 CHEMBL612794	IC50	5.48	5.48	3317.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	485.0	nM	6.31	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	34454126
MGC-803	IC50	=	1093.0	nM	5.96	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	34454126
A549	IC50	=	2441.0	nM	5.61	Antiproliferative activity against human A549 cells assessed as cell growth inhi...	34454126
HeLa	IC50	=	2441.0	nM	5.61	Antiproliferative activity against human HeLa cells assessed as cell growth inhi...	34454126
U-937	IC50	=	3317.0	nM	5.48	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