Compound Detail

CHEMBL4873615

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Cc1cc2c(o1)-c1ccc3c(c1C(=O)C2=O)CCCC3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4873615
Phase	Preclinical
Structure Type	MOL
InChI Key	PNRZCFBCYBLIIA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

4.25

ALogP

HBA

HBD

47.3

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.7	6.7	200.0	1
HeLa CHEMBL399	IC50	5.93	5.93	1170.0	1
HepG2 CHEMBL395	IC50	5.91	5.91	1220.0	1
U-937 CHEMBL612794	IC50	5.57	5.57	2690.0	1
MGC-803 CHEMBL3706566	IC50	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	200.0	nM	6.7	Antiproliferative activity against human A549 cells assessed as reduction in cel...	34333396
HeLa	IC50	=	1170.0	nM	5.93	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34333396
HepG2	IC50	=	1220.0	nM	5.91	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34333396
U-937	IC50	=	2690.0	nM	5.57	Antiproliferative activity against human U-937 cells assessed as reduction in ce...	34333396
MGC-803	IC50	=	2800.0	nM	5.55	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