Compound Detail

CHEMBL4858140

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COc1ccc2c(c1)C(=O)C(=O)c1c(C)coc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858140
Phase	Preclinical
Structure Type	MOL
InChI Key	DPXHBKWUHYFBCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

242.2

MW (Da)

2.64

ALogP

HBA

HBD

56.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.03	6.03	940.0	1
HeLa CHEMBL399	IC50	5.55	5.55	2820.0	1
U-937 CHEMBL612794	IC50	5.43	5.43	3670.0	1
MGC-803 CHEMBL3706566	IC50	5.4	5.4	3950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	940.0	nM	6.03	Antiproliferative activity against human A549 cells assessed as reduction in cel...	34333396
HeLa	IC50	=	2820.0	nM	5.55	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34333396
U-937	IC50	=	3670.0	nM	5.43	Antiproliferative activity against human U-937 cells assessed as reduction in ce...	34333396
MGC-803	IC50	=	3950.0	nM	5.4	Antiproliferative activity against human MGC-803 cells assessed as reduction in ...	34333396

PubMed	DOI	Target Context	# Activities
34333396	10.1016/j.ejmech.2021.113708	HepG2	1
34333396	10.1016/j.ejmech.2021.113708	HeLa	1
34333396	10.1016/j.ejmech.2021.113708	MCF7	1
34333396	10.1016/j.ejmech.2021.113708	MGC-803	1
34333396	10.1016/j.ejmech.2021.113708	U-937	1
34333396	10.1016/j.ejmech.2021.113708	A549	1

Data from ChEMBL 36 via Core Engine