Compound Detail

CHEMBL417549

(NONYLAMINO)METHYLENEDIPHOSPHONIC ACID

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CCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL417549
Name	(NONYLAMINO)METHYLENEDIPHOSPHONIC ACID
Phase	Preclinical
Structure Type	MOL
InChI Key	LACBURUYQJYAPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.3

MW (Da)

1.97

ALogP

HBA

HBD

127.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 17 meas. best 6.05

Ki 1 meas. best 7.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Farnesyl pyrophosphate synthase CHEMBL1782	Ki	7.07	7.07	86.0	1
Farnesyl pyrophosphate synthase CHEMBL1782	IC50	6.05	6.05	891.2	2
Farnesyl pyrophosphate synthase CHEMBL3693	IC50	6.05	6.05	900.0	1
Unchecked CHEMBL612545	IC50	5.3	4.735	5011.9	4
HFF CHEMBL614071	IC50	5.05	5.05	8890.0	1
Vacuolar-type proton translocating pyrophosphatase 1 CHEMBL4386	IC50	4.25	4.25	56700.0	1
Plasmodium falciparum CHEMBL364	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Farnesyl pyrophosphate synthase	Ki	=	86.0	nM	7.07	Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny...	14613320
Farnesyl pyrophosphate synthase	IC50	=	900.0	nM	6.05	Inhibitory activity against Leishmania major Farnesyl diphosphate synthase	14695831
Farnesyl pyrophosphate synthase	IC50	=	900.0	nM	6.05	Inhibitory activity against farnesyl Pyrophosphate Synthase was determined	14613320
Farnesyl pyrophosphate synthase	IC50	=	891.25	nM	6.05	Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ...	14613320
Unchecked	IC50	=	5011.87	nM	5.3	Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr...	19053772
Unchecked	IC50	=	5200.0	nM	5.28	Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr...	19053772
HFF	IC50	=	8890.0	nM	5.05	In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum...	15857119
Vacuolar-type proton translocating pyrophosphatase 1	IC50	=	56700.0	nM	4.25	Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex...	16162013
Unchecked	IC50	=	66000.0	nM	4.18	Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells...	14711309
Unchecked	IC50	=	66069.34	nM	4.18	pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i...	14711309
Plasmodium falciparum	IC50	=	100000.0	nM	4.0	Growth inhibition of Plasmodium falciparum	19053772

PubMed	DOI	Target Context	# Activities
14711309	10.1021/jm0303709	Unchecked	4
14613320	10.1021/jm0302344	Farnesyl pyrophosphate synthase	3
14695831	10.1021/jm030084x	ADMET	2
19053772	10.1021/jm8009074	Plasmodium falciparum	2
19053772	10.1021/jm8009074	Unchecked	2
16162013	10.1021/jm058220g	Vacuolar-type proton translocating pyrophosphatase 1	2
15857119	10.1021/jm040132t	ADMET	1
31296439	10.1016/j.bmc.2019.07.004	Trypanosoma cruzi	1
20185316	10.1016/j.bmc.2010.01.068	Entamoeba histolytica	1
20185316	10.1016/j.bmc.2010.01.068	Plasmodium falciparum	1
19053772	10.1021/jm8009074	Plasmodium berghei	1
17149863	10.1021/jm060492b	Escherichia coli	1
16162013	10.1021/jm058220g	KB	1
15857119	10.1021/jm040132t	KB	1
15857119	10.1021/jm040132t	HFF	1
14695831	10.1021/jm030084x	Farnesyl pyrophosphate synthase	1
14695831	10.1021/jm030084x	KB	1
14695831	10.1021/jm030084x	Plasmodium falciparum	1
14695831	10.1021/jm030084x	Entamoeba histolytica	1

Data from ChEMBL 36 via Core Engine