Compound Detail

CHEMBL277582

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C[S+](CCCc1ccccc1)CC(P(=O)([O-])O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL277582
Phase	Preclinical
Structure Type	MOL
InChI Key	HEGRVMGKUKDYFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.3

MW (Da)

0.92

ALogP

HBA

HBD

117.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SF-268 CHEMBL613977	IC50	4.31	4.305	48600.0	2
NCI-H460 CHEMBL396	IC50	4.3	4.28	50118.7	2
MCF7 CHEMBL387	IC50	4.24	4.22	57540.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SF-268	IC50	=	48600.0	nM	4.31	Growth inhibition of human SF268 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
SF-268	IC50	=	50118.72	nM	4.3	Growth inhibition of human SF268 cells after 4 days by MTT assay	17963374
NCI-H460	IC50	=	54950.0	nM	4.26	Growth inhibition of human NCI-H460 cells after 4 days by MTT assay	17963374
MCF7	IC50	=	57540.0	nM	4.24	Growth inhibition of human MCF7 cells after 4 days by MTT assay	17963374
MCF7	IC50	=	63095.73	nM	4.2	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