Compound Detail

CHEMBL235537

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C[S+](CCCCc1ccccc1)CC(P(=O)([O-])O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL235537
Phase	Preclinical
Structure Type	MOL
InChI Key	AHAAXNKKMANTQS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.3

MW (Da)

1.31

ALogP

HBA

HBD

117.9

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SF-268 CHEMBL613977	IC50	4.4	4.38	39810.7	2
MCF7 CHEMBL387	IC50	4.34	4.32	45710.0	2
NCI-H460 CHEMBL396	IC50	4.32	4.31	47860.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SF-268	IC50	=	39810.72	nM	4.4	Growth inhibition of human SF268 cells after 4 days by MTT assay	17963374
SF-268	IC50	=	43900.0	nM	4.36	Growth inhibition of human SF268 cells after 4 days by MTT assay	17963374
MCF7	IC50	=	45710.0	nM	4.34	Growth inhibition of human MCF7 cells after 4 days by MTT assay	17963374
NCI-H460	IC50	=	47860.0	nM	4.32	Growth inhibition of human NCI-H460 cells after 4 days by MTT assay	17963374
NCI-H460	IC50	=	50118.72	nM	4.3	Growth inhibition of human NCI-H460 cells after 4 days by MTT assay	17963374
MCF7	IC50	=	50118.72	nM	4.3	Growth inhibition of human MCF7 cells after 4 days by MTT assay	17963374

PubMed	DOI	Target Context	# Activities
17963374	10.1021/jm700991k	NCI-H460	2
17963374	10.1021/jm700991k	MCF7	2
17963374	10.1021/jm700991k	SF-268	2

Data from ChEMBL 36 via Core Engine