Compound Detail

CHEMBL236977

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C[S+](CCCOc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL236977
Phase	Preclinical
Structure Type	MOL
InChI Key	UGVYRAGFCCZORE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.3

MW (Da)

0.07

ALogP

HBA

HBD

147.3

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	4.8	4.79	15848.9	2
SF-268 CHEMBL613977	IC50	4.5	4.48	31622.8	2
MCF7 CHEMBL387	IC50	4.03	4.015	93330.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	15848.93	nM	4.8	Growth inhibition of human NCI-H460 cells after 4 days by MTT assay	17963374
NCI-H460	IC50	=	16600.0	nM	4.78	Growth inhibition of human NCI-H460 cells after 4 days by MTT assay	17963374
SF-268	IC50	=	31622.78	nM	4.5	Growth inhibition of human SF268 cells after 4 days by MTT assay	17963374
SF-268	IC50	=	34500.0	nM	4.46	Growth inhibition of human SF268 cells after 4 days by MTT assay	17963374
MCF7	IC50	=	93330.0	nM	4.03	Growth inhibition of human MCF7 cells after 4 days by MTT assay	17963374
MCF7	IC50	=	100000.0	nM	4.0	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