Compound Detail

CHEMBL426002

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OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL426002
Phase	Preclinical
Structure Type	MOL
InChI Key	LNFSPFOHGWQXCB-LSCFUAHRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.3

MW (Da)

0.81

ALogP

HBA

HBD

125.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.3	5.3	5000.0	1
HL-60 CHEMBL383	IC50	5.1	5.1	8000.0	1
K562 CHEMBL385	IC50	4.71	4.71	19700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	5000.0	nM	5.3	Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay	17418578
HL-60	IC50	=	8000.0	nM	5.1	Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay	17418578
K562	IC50	=	19700.0	nM	4.71	Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay	17418578

PubMed	DOI	Target Context	# Activities
17418578	10.1016/j.bmc.2007.03.038	Amaranthus	1
17418578	10.1016/j.bmc.2007.03.038	Triticum aestivum	1
17418578	10.1016/j.bmc.2007.03.038	Nicotiana tabacum	1
17418578	10.1016/j.bmc.2007.03.038	HOS	1
17418578	10.1016/j.bmc.2007.03.038	K562	1
17418578	10.1016/j.bmc.2007.03.038	NON-PROTEIN TARGET	1
17418578	10.1016/j.bmc.2007.03.038	CCRF-CEM	1
17418578	10.1016/j.bmc.2007.03.038	HL-60	1
17418578	10.1016/j.bmc.2007.03.038	G-361	1
17418578	10.1016/j.bmc.2007.03.038	B16	1
17418578	10.1016/j.bmc.2007.03.038	ADMET	1

Data from ChEMBL 36 via Core Engine