Compound Detail

CHEMBL3331366

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331366
Phase	Preclinical
Structure Type	MOL
InChI Key	LSNYQUUKDWGDSC-DSPGLSBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.3

MW (Da)

0.22

ALogP

HBA

HBD

160.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.16

Ki 2 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.16	5.81	700.0	3
5-hydroxymethyl-dUMP N-hydrolase CHEMBL3329079	Ki	5.85	5.85	1400.0	1
5-hydroxymethyl-dUMP N-hydrolase CHEMBL3351218	Ki	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	700.0	nM	6.16	Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay	25108359
5-hydroxymethyl-dUMP N-hydrolase	Ki	=	1400.0	nM	5.85	Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spec...	25108359
5-hydroxymethyl-dUMP N-hydrolase	Ki	=	1500.0	nM	5.82	Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by sp...	25108359
NON-PROTEIN TARGET	IC50	=	1700.0	nM	5.77	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	25108359
NON-PROTEIN TARGET	IC50	=	3200.0	nM	5.5	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	25108359

PubMed	DOI	Target Context	# Activities
25108359	10.1016/j.ejmech.2014.07.110	NON-PROTEIN TARGET	10
25108359	10.1016/j.ejmech.2014.07.110	5-hydroxymethyl-dUMP N-hydrolase	2
25108359	10.1016/j.ejmech.2014.07.110	MCF7	1

Data from ChEMBL 36 via Core Engine