Compound Detail

CHEMBL4845904

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Cc1coc2c1C(=O)C(=O)c1cc(C(C)C)ccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4845904
Phase	Preclinical
Structure Type	MOL
InChI Key	PETUWOGAUFXFOI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.3

MW (Da)

3.76

ALogP

HBA

HBD

47.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.82	5.82	1500.0	1
U-937 CHEMBL612794	IC50	5.66	5.66	2200.0	1
HepG2 CHEMBL395	IC50	5.49	5.49	3270.0	1
MCF7 CHEMBL387	IC50	5.45	5.45	3570.0	1
HeLa CHEMBL399	IC50	5.38	5.38	4220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1500.0	nM	5.82	Antiproliferative activity against human A549 cells assessed as reduction in cel...	34333396
U-937	IC50	=	2200.0	nM	5.66	Antiproliferative activity against human U-937 cells assessed as reduction in ce...	34333396
HepG2	IC50	=	3270.0	nM	5.49	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34333396
MCF7	IC50	=	3570.0	nM	5.45	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34333396
HeLa	IC50	=	4220.0	nM	5.38	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	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