Compound Detail

CHEMBL298547

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL298547
Phase	Preclinical
Structure Type	MOL
InChI Key	ITCAYUFDTCVNTE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

290.2

MW (Da)

1.35

ALogP

HBA

HBD

135.3

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C8H20O7P2
MW	290.19
Aromatic Rings	0
Heavy Atoms	17
NP-Likeness	0.64

Activity Summary

IC50 11 meas. best 5.45

Ki 2 meas. best 6.01

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl pyrophosphate synthase CHEMBL1782	Ki	6.01	5.865	980.0	2
Farnesyl pyrophosphate synthase CHEMBL1782	IC50	5.45	4.97	3570.0	4
Geranylgeranyl pyrophosphate synthase CHEMBL4769	IC50	5.37	5.37	4300.0	1
HFF CHEMBL614071	IC50	4.86	4.86	13800.0	1
Farnesyl pyrophosphate synthase CHEMBL3693	IC50	4.7	4.7	19940.0	1
Entamoeba histolytica CHEMBL612853	IC50	4.66	4.655	22000.0	2
Plasmodium falciparum CHEMBL364	IC50	4.57	4.57	26700.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl pyrophosphate synthase	Ki	=	980.0	nM	6.01	Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFP...	12951099
Farnesyl pyrophosphate synthase	Ki	=	1900.0	nM	5.72	Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny...	14613320
Farnesyl pyrophosphate synthase	IC50	=	3570.0	nM	5.45	Inhibitory concentration against Trypanosoma brucei farnesyl pyrophosphate synth...	12951099
Geranylgeranyl pyrophosphate synthase	IC50	=	4300.0	nM	5.37	Inhibitory activity against the human recombinant geranylgeranyl diphosphate syn...	12014956
Farnesyl pyrophosphate synthase	IC50	=	9360.0	nM	5.03	Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase	12951099
HFF	IC50	=	13800.0	nM	4.86	In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum...	15857119
Farnesyl pyrophosphate synthase	IC50	=	19940.0	nM	4.7	Inhibitory activity against Leishmania major Farnesyl diphosphate synthase	14695831
Farnesyl pyrophosphate synthase	IC50	=	20000.0	nM	4.7	Inhibitory activity against farnesyl Pyrophosphate Synthase was determined	14613320
Farnesyl pyrophosphate synthase	IC50	=	19952.62	nM	4.7	Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ...	14613320
Entamoeba histolytica	IC50	=	22000.0	nM	4.66	Antimicrobial activity against Entamoeba histolytica	20185316
Entamoeba histolytica	IC50	=	22300.0	nM	4.65	In vitro growth inhibition against Entamoeba histolytica	14695831
Plasmodium falciparum	IC50	=	26700.0	nM	4.57	In vitro growth inhibition against Plasmodium falciparum	14695831
Plasmodium falciparum	IC50	=	27000.0	nM	4.57	Antimicrobial activity against Plasmodium falciparum	20185316

Literature References

PubMed	DOI	Target Context	# Activities
12951099	10.1016/s0960-894x(03)00663-2	Farnesyl pyrophosphate synthase	3
12951099	10.1016/s0960-894x(03)00663-2	Trypanosoma cruzi	3
14613320	10.1021/jm0302344	Farnesyl pyrophosphate synthase	3
11277521	10.1016/s0960-894x(01)00057-9	Trypanosoma cruzi	3
14695831	10.1021/jm030084x	ADMET	2
14695831	10.1021/jm030084x	Entamoeba histolytica	1
14695831	10.1021/jm030084x	Plasmodium falciparum	1
14695831	10.1021/jm030084x	KB	1
14695831	10.1021/jm030084x	Farnesyl pyrophosphate synthase	1
12014956	10.1021/jm010412y	Geranylgeranyl pyrophosphate synthase	1
15857119	10.1021/jm040132t	HFF	1
15857119	10.1021/jm040132t	KB	1
15857119	10.1021/jm040132t	ADMET	1
20185316	10.1016/j.bmc.2010.01.068	Plasmodium falciparum	1
20185316	10.1016/j.bmc.2010.01.068	Entamoeba histolytica	1
35678759	10.1021/acs.jmedchem.2c00658	No relevant target	1

Data from ChEMBL 36 via Core Engine