Compound Detail

CHEMBL4747045

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747045
Phase	Preclinical
Structure Type	MOL
InChI Key	GCLHROFSWPACTA-WCOMJESESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.6

MW (Da)

3.48

ALogP

HBA

HBD

64.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.28	5.28	5300.0	1
U-937 CHEMBL612794	IC50	4.99	4.99	10300.0	1
K562 CHEMBL385	IC50	4.93	4.93	11700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	5300.0	nM	5.28	Cytotoxicity against human HL-60 cells assessed as reduction in cell viability m...	27318124
U-937	IC50	=	10300.0	nM	4.99	Cytotoxicity against human U-937 cells assessed as reduction in cell viability m...	27318124
K562	IC50	=	11700.0	nM	4.93	Cytotoxicity against human K562 cells assessed as reduction in cell viability me...	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