Compound Detail

CHEMBL5542200

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1cn(CCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5542200
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHCLHDUXGCDYGN-KHPPLWFESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

738.8

MW (Da)

3.88

ALogP

HBA

HBD

189.5

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 5.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	5.91	5.91	1241.0	1
HepG2 CHEMBL395	IC50	5.8	5.8	1598.0	1
A549 CHEMBL392	IC50	5.56	5.56	2762.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	1241.0	nM	5.91	Antiproliferative activity against human MGC-803 cells incubated for 72 hrs	38171146
HepG2	IC50	=	1598.0	nM	5.8	Antiproliferative activity against human HepG2 cells incubated for 72 hrs	38171146
A549	IC50	=	2762.0	nM	5.56	Antiproliferative activity against human A549 cells incubated for 72 hrs	38171146

PubMed	DOI	Target Context	# Activities
38171146	10.1016/j.ejmech.2023.116067	MCF7	1
38171146	10.1016/j.ejmech.2023.116067	A549	1
38171146	10.1016/j.ejmech.2023.116067	HepG2	1
38171146	10.1016/j.ejmech.2023.116067	MGC-803	1
38171146	10.1016/j.ejmech.2023.116067	HeLa	1
38171146	10.1016/j.ejmech.2023.116067	U-937	1

Data from ChEMBL 36 via Core Engine