Compound Detail

CHEMBL441692

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O=P([O-])(O)C(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL441692
Phase	Preclinical
Structure Type	MOL
InChI Key	YNIQAMZEPVIPDG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.2

MW (Da)

0.69

ALogP

HBA

HBD

121.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Geranylgeranyl pyrophosphate synthase CHEMBL4769	IC50	5.0	5.0	10000.0	2
MCF7 CHEMBL387	IC50	4.46	4.46	34600.0	1
NCI-H460 CHEMBL396	IC50	4.38	4.38	41300.0	1
SF-268 CHEMBL613977	IC50	4.36	4.36	43600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Geranylgeranyl pyrophosphate synthase	IC50	=	10000.0	nM	5.0	Inhibition of human recombinant geranylgeranyl diphosphate synthase	18800762
Geranylgeranyl pyrophosphate synthase	IC50	=	10000.0	nM	5.0	Inhibition of human recombinant geranylgeranyl diphosphate synthase	18800762
MCF7	IC50	=	34600.0	nM	4.46	Antiproliferative activity against human MCF7 cell line by MTT assay	16970405
NCI-H460	IC50	=	41300.0	nM	4.38	Antiproliferative activity against human NCI-H460 cell line by MTT assay	16970405
SF-268	IC50	=	43600.0	nM	4.36	Antiproliferative activity against human SF-268 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