Compound Detail

CHEMBL4861622

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COc1cccc2c1-c1oc(C)cc1C(=O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4861622
Phase	Preclinical
Structure Type	MOL
InChI Key	BKAXDKMHGJHAJV-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 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.68	5.68	2100.0	1
A549 CHEMBL392	IC50	5.56	5.56	2740.0	1
U-937 CHEMBL612794	IC50	5.49	5.49	3260.0	1
HepG2 CHEMBL395	IC50	5.32	5.32	4750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34333396
A549	IC50	=	2740.0	nM	5.56	Antiproliferative activity against human A549 cells assessed as reduction in cel...	34333396
U-937	IC50	=	3260.0	nM	5.49	Antiproliferative activity against human U-937 cells assessed as reduction in ce...	34333396
HepG2	IC50	=	4750.0	nM	5.32	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	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