Compound Detail

CHEMBL4798793

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C=CCn1c(=O)/c(=C/CCCCC)[nH]c(=O)/c1=C/c1ccccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4798793
Phase	Preclinical
Structure Type	MOL
InChI Key	ATYASMROSFLGDW-RHJIAMEMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

1.92

ALogP

HBA

HBD

64.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-937 CHEMBL612794	IC50	5.72	5.72	1900.0	1
K562 CHEMBL385	IC50	5.58	5.58	2600.0	1
HeLa CHEMBL399	IC50	5.24	5.24	5700.0	1
MCF7 CHEMBL387	IC50	5.16	5.16	6900.0	1
HT-29 CHEMBL384	IC50	5.13	5.13	7400.0	1
A549 CHEMBL392	IC50	5.06	5.06	8700.0	1
DU-145 CHEMBL613508	IC50	4.97	4.97	10700.0	1
HL-60 CHEMBL383	IC50	4.87	4.87	13400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-937	IC50	=	1900.0	nM	5.72	Cytotoxicity against human U-937 cells assessed as reduction in cell viability m...	27318124
K562	IC50	=	2600.0	nM	5.58	Cytotoxicity against human K562 cells assessed as reduction in cell viability me...	27318124
HeLa	IC50	=	5700.0	nM	5.24	Cytotoxicity against human HeLa cells assessed as reduction in cell viability me...	27318124
MCF7	IC50	=	6900.0	nM	5.16	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me...	27318124
HT-29	IC50	=	7400.0	nM	5.13	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m...	27318124
A549	IC50	=	8700.0	nM	5.06	Cytotoxicity against human A549 cells assessed as reduction in cell viability me...	27318124
DU-145	IC50	=	10700.0	nM	4.97	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	27318124
HL-60	IC50	=	13400.0	nM	4.87	Cytotoxicity against human HL-60 cells assessed as reduction in cell viability m...	27318124

PubMed	DOI	Target Context	# Activities
27318124	10.1016/j.ejmech.2016.06.002	U-937	1
27318124	10.1016/j.ejmech.2016.06.002	K562	1
27318124	10.1016/j.ejmech.2016.06.002	HL-60	1
27318124	10.1016/j.ejmech.2016.06.002	A549	1
27318124	10.1016/j.ejmech.2016.06.002	MCF7	1
27318124	10.1016/j.ejmech.2016.06.002	HeLa	1
27318124	10.1016/j.ejmech.2016.06.002	DU-145	1
27318124	10.1016/j.ejmech.2016.06.002	HT-29	1

Data from ChEMBL 36 via Core Engine