Compound Detail

CHEMBL4850912

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)Nc1ccccc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850912
Phase	Preclinical
Structure Type	MOL
InChI Key	JEMAQKUVJDPZMY-QXMHVHEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

5.27

ALogP

HBA

HBD

101.3

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.13	6.13	740.0	1
MCF7 CHEMBL387	IC50	5.37	5.37	4277.0	1
U-937 CHEMBL612794	IC50	5.24	5.24	5778.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	740.0	nM	6.13	Antiproliferative activity against human HeLa cells assessed as cell growth inhi...	34454126
MCF7	IC50	=	4277.0	nM	5.37	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	34454126
U-937	IC50	=	5778.0	nM	5.24	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