Compound Detail

CHEMBL100154

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Cc1cccnc1NC(P(C)(=O)O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL100154
Phase	Preclinical
Structure Type	MOL
InChI Key	VSTKZMZIQPQQSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.2

MW (Da)

1.16

ALogP

HBA

HBD

119.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.21

Ki 2 meas. best 7.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl pyrophosphate synthase CHEMBL1782	Ki	7.94	7.22	11.6	2
Farnesyl pyrophosphate synthase CHEMBL1782	IC50	7.21	6.465	61.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl pyrophosphate synthase	Ki	=	11.6	nM	7.94	Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10...	18327899
Farnesyl pyrophosphate synthase	IC50	=	61.4	nM	7.21	Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10...	18327899
Farnesyl pyrophosphate synthase	Ki	=	319.7	nM	6.5	Inhibition of human recombinant FPPS expressed in Escherichia coli BL21	18327899
Farnesyl pyrophosphate synthase	IC50	=	1892.0	nM	5.72	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

Data from ChEMBL 36 via Core Engine