Compound Detail

CHEMBL235059

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL235059
Phase	Preclinical
Structure Type	MOL
InChI Key	LSEAFPVNXKOPJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

278.2

MW (Da)

-0.31

ALogP

HBA

HBD

117.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl pyrophosphate synthase CHEMBL1782	IC50	6.3	6.29	501.2	2
Geranylgeranyl pyrophosphate synthase CHEMBL4769	IC50	4.2	4.19	63095.7	2
NCI-H460 CHEMBL396	IC50	4.02	4.01	95500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl pyrophosphate synthase	IC50	=	501.19	nM	6.3	Inhibition of human FPPS	17963374
Farnesyl pyrophosphate synthase	IC50	=	530.0	nM	6.28	Inhibition of human FPPS	17963374
Geranylgeranyl pyrophosphate synthase	IC50	=	63095.73	nM	4.2	Inhibition of human recombinant geranylgeranyl diphosphate synthase	18800762
Geranylgeranyl pyrophosphate synthase	IC50	=	66070.0	nM	4.18	Inhibition of human recombinant geranylgeranyl diphosphate synthase	18800762
NCI-H460	IC50	=	95500.0	nM	4.02	Growth inhibition of human NCI-H460 cells after 4 days by MTT assay	17963374
NCI-H460	IC50	=	100000.0	nM	4.0	Growth inhibition of human NCI-H460 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
17963374	10.1021/jm700991k	Farnesyl pyrophosphate synthase	2
18800762	10.1021/jm800325y	Geranylgeranyl pyrophosphate synthase	2

Data from ChEMBL 36 via Core Engine