Compound Detail

CHEMBL213343

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Cc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213343
Phase	Preclinical
Structure Type	MOL
InChI Key	LZNRFDNXLDVLHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

281.1

MW (Da)

-0.67

ALogP

HBA

HBD

121.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.42	4.42	38100.0	1
SF-268 CHEMBL613977	IC50	4.35	4.35	44600.0	1
Geranylgeranyl pyrophosphate synthase CHEMBL4769	IC50	4.3	4.285	50118.7	2
NCI-H460 CHEMBL396	IC50	4.21	4.21	62000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	38100.0	nM	4.42	Antiproliferative activity against human MCF7 cell line by MTT assay	16970405
SF-268	IC50	=	44600.0	nM	4.35	Antiproliferative activity against human SF-268 cell line by MTT assay	16970405
Geranylgeranyl pyrophosphate synthase	IC50	=	50118.72	nM	4.3	Inhibition of human recombinant geranylgeranyl diphosphate synthase	18800762
Geranylgeranyl pyrophosphate synthase	IC50	=	53700.0	nM	4.27	Inhibition of human recombinant geranylgeranyl diphosphate synthase	18800762
NCI-H460	IC50	=	62000.0	nM	4.21	Antiproliferative activity against human NCI-H460 cell line by MTT assay	16970405

PubMed	DOI	Target Context	# Activities
18800762	10.1021/jm800325y	Geranylgeranyl pyrophosphate synthase	2
16970405	10.1021/jm060280e	MCF7	1
16970405	10.1021/jm060280e	NCI-H460	1
16970405	10.1021/jm060280e	SF-268	1

Data from ChEMBL 36 via Core Engine