Compound Detail

CHEMBL225786

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COc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL225786
Phase	Preclinical
Structure Type	MOL
InChI Key	YUPMHVHUPBAVAS-SCFUHWHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

0.06

ALogP

HBA

HBD

134.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.31	5.31	4900.0	1
CCRF-CEM CHEMBL382	IC50	5.12	5.12	7600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	4900.0	nM	5.31	Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay	17418578
CCRF-CEM	IC50	=	7600.0	nM	5.12	Antitumor activity against human CEM 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	Histidine kinase 3	1
17418578	10.1016/j.bmc.2007.03.038	Histidine kinase 4	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
18289860	10.1016/j.bmc.2008.01.044	Equilibrative nucleoside transporter 1	1

Data from ChEMBL 36 via Core Engine