Compound Detail

CHEMBL99553

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL99553
Phase	Preclinical
Structure Type	MOL
InChI Key	BBNRLGQPSIXFHZ-UHFFFAOYSA-O

NE-10575

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.1

MW (Da)

-0.94

ALogP

HBA

HBD

139.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.71

Ki 2 meas. best 8.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl pyrophosphate synthase CHEMBL1782	Ki	8.41	7.58	3.9	2
Farnesyl pyrophosphate synthase CHEMBL1782	IC50	7.71	6.74	19.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl pyrophosphate synthase	Ki	=	3.9	nM	8.41	Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10...	18327899
Farnesyl pyrophosphate synthase	IC50	=	19.6	nM	7.71	Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10...	18327899
Farnesyl pyrophosphate synthase	Ki	=	177.0	nM	6.75	Inhibition of human recombinant FPPS expressed in Escherichia coli BL21	18327899
Farnesyl pyrophosphate synthase	IC50	=	1706.0	nM	5.77	Inhibition of human recombinant FPPS expressed in Escherichia coli BL21	18327899

PubMed	DOI	Target Context	# Activities
18327899	10.1021/jm7015733	Farnesyl pyrophosphate synthase	4
12086477	10.1021/jm010279+	Rattus norvegicus	1
18327899	10.1021/jm7015733	Rattus norvegicus	1
20426416	10.1021/ja909664j	4-hydroxy-3-methylbut-2-enyl diphosphate reductase	1

Data from ChEMBL 36 via Core Engine