Compound Detail

CHEMBL4747139

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CCCCCCCCCCCCCCCC(=O)OCc1cn([C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747139
Phase	Preclinical
Structure Type	MOL
InChI Key	HSIJCPJHXHABPS-YTTGMZPUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

677.9

MW (Da)

8.40

ALogP

HBA

HBD

111.0

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	8.46	8.46	3.5	1
Jurkat CHEMBL397	IC50	8.46	8.46	3.5	1
BJAB CHEMBL613536	IC50	8.46	8.46	3.5	1
HaCaT CHEMBL614392	IC50	8.46	8.46	3.5	1
HBL-100 CHEMBL614811	IC50	8.46	8.46	3.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJAB	IC50	=	3.5	nM	8.46	Cytotoxicity against human BJAB cells	32432867
HBL-100	IC50	=	3.5	nM	8.46	Cytotoxicity against human HBL100 cells	32432867
K562	IC50	=	3.5	nM	8.46	Cytotoxicity against human K562 cells	32432867
HaCaT	IC50	=	3.5	nM	8.46	Cytotoxicity against human HaCaT cells	32432867
Jurkat	IC50	=	3.5	nM	8.46	Cytotoxicity against human Jurkat cells	32432867

PubMed	DOI	Target Context	# Activities
32432867	10.1021/acs.jmedchem.0c00222	BJAB	1
32432867	10.1021/acs.jmedchem.0c00222	HBL-100	1
32432867	10.1021/acs.jmedchem.0c00222	K562	1
32432867	10.1021/acs.jmedchem.0c00222	HaCaT	1
32432867	10.1021/acs.jmedchem.0c00222	Jurkat	1

Data from ChEMBL 36 via Core Engine