Compound Detail

CHEMBL2424921

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O=C1C(=O)c2cccc3c2C(=C1Br)OCC3n1cc(-c2ccc(Cl)cc2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2424921
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLLVZHAVEAAZLJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.7

MW (Da)

4.05

ALogP

HBA

HBD

74.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	4.81	4.81	15370.0	1
K562 CHEMBL385	IC50	4.54	4.54	28980.0	1
HeLa CHEMBL399	IC50	4.51	4.51	30590.0	1
A549 CHEMBL392	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	15370.0	nM	4.81	Cytotoxicity against human HL60 cells after 48 hrs by MTT assay	23968711
K562	IC50	=	28980.0	nM	4.54	Cytotoxicity against human K562 cells after 48 hrs by MTT assay	23968711
HeLa	IC50	=	30590.0	nM	4.51	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	23968711
A549	IC50	=	50000.0	nM	4.3	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	23968711

PubMed	DOI	Target Context	# Activities
23968711	10.1016/j.ejmech.2013.07.011	DNA topoisomerase 2-alpha	2
23968711	10.1016/j.ejmech.2013.07.011	HeLa	1
23968711	10.1016/j.ejmech.2013.07.011	K562	1
23968711	10.1016/j.ejmech.2013.07.011	HL-60	1
23968711	10.1016/j.ejmech.2013.07.011	A549	1

Data from ChEMBL 36 via Core Engine