Compound Detail

CHEMBL4795367

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C=CCn1c(=O)/c(=C/CCCCCCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4795367
Phase	Preclinical
Structure Type	MOL
InChI Key	PJPFGIOTQRMJPD-HQGAKZSOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

3.09

ALogP

HBA

HBD

64.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-937 CHEMBL612794	IC50	5.43	5.43	3700.0	1
K562 CHEMBL385	IC50	5.25	5.25	5600.0	1
DU-145 CHEMBL613508	IC50	5.1	5.1	7900.0	1
HeLa CHEMBL399	IC50	5.09	5.09	8100.0	1
MCF7 CHEMBL387	IC50	5.0	5.0	10100.0	1
HT-29 CHEMBL384	IC50	4.97	4.97	10800.0	1
A549 CHEMBL392	IC50	4.8	4.8	15800.0	1
HL-60 CHEMBL383	IC50	4.58	4.58	26500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-937	IC50	=	3700.0	nM	5.43	Cytotoxicity against human U-937 cells assessed as reduction in cell viability m...	27318124
K562	IC50	=	5600.0	nM	5.25	Cytotoxicity against human K562 cells assessed as reduction in cell viability me...	27318124
DU-145	IC50	=	7900.0	nM	5.1	Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ...	27318124
HeLa	IC50	=	8100.0	nM	5.09	Cytotoxicity against human HeLa cells assessed as reduction in cell viability me...	27318124
MCF7	IC50	=	10100.0	nM	5.0	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me...	27318124
HT-29	IC50	=	10800.0	nM	4.97	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m...	27318124
A549	IC50	=	15800.0	nM	4.8	Cytotoxicity against human A549 cells assessed as reduction in cell viability me...	27318124
HL-60	IC50	=	26500.0	nM	4.58	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