TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 282.286 | Formula: C14H16F2N2O2
H donors: 1 H acceptors: 2 LogP: 1.23 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCN1[C@@H](CCC1=O)C(=O)NCc1cccc(c1F)F
InChi: 1S/C14H16F2N2O2/c1-2-18-11(6-7-12(18)19)14(20)17-8-9-4-3-5-10(15)13(9)16/h3-5,11H,2,6-8H2,1H3,(H,17,20)/t11-/m0/s1
InChiKey: ZXZPSRAWZPSXSG-NSHDSACASA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	purinergic receptor P2X, ligand-gated ion channel, 7	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.1178	0.0903
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.1178	0.1625
Mycobacterium tuberculosis	Conserved protein	0.0039	0.1178	0.0903
Mycobacterium tuberculosis	Conserved protein	0.0039	0.1178	0.0903
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.1178	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.162	0.2236
Trichomonas vaginalis	esterase, putative	0.0039	0.1178	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0346	0.0653
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.162	0.2236
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.5301	0.7317
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1178	0.2221
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.162	0.2236
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.2948	0.4068
Loa Loa (eye worm)	TAR-binding protein	0.0139	0.5301	1
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.2948	0.4068
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.1178	0.0903
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.2948	0.4068
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.1178	0.0903
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0618	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0618	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.1178	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.1178	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.1178	1
Loa Loa (eye worm)	RNA binding protein	0.0139	0.5301	1
Schistosoma mansoni	hypothetical protein	0.0185	0.7246	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.1178	0.0903
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.1178	0.5
Brugia malayi	beta-lactamase family protein	0.0039	0.1178	0.2221
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0346	0.0045
Onchocerca volvulus		0.0039	0.1178	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.1178	0.1625
Schistosoma mansoni	P2X receptor subunit	0.0082	0.2948	0.4068
Echinococcus multilocularis	tar DNA binding protein	0.0139	0.5301	0.7317
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0139	0.5301	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1178	0.2221
Schistosoma mansoni	hypothetical protein	0.0185	0.7246	1
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.5301	0.7317
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.1178	0.0903
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.1178	0.0903
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.1178	0.2221
Brugia malayi	RNA recognition motif domain containing protein	0.0139	0.5301	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0618	0.0326
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.1178	1
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0618	0.3277
Schistosoma mansoni	P2X receptor subunit	0.0082	0.2948	0.4068
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1178	0.2221
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.2948	0.4068
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.5301	0.7317
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.162	0.3057
Brugia malayi	TAR-binding protein	0.0139	0.5301	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.1178	0.1625
Schistosoma mansoni	P2X receptor subunit	0.0082	0.2948	0.4068
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0346	0.0653
Echinococcus granulosus	tar DNA binding protein	0.0139	0.5301	0.7317
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.162	0.2236
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.1178	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0618	0.1167
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.1178	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0346	0.0653
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0618	0.1167
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0618	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1178	0.2221
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0618	0.3277
Brugia malayi	RNA binding protein	0.0139	0.5301	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0618	0.3277
Toxoplasma gondii	ABC1 family protein	0.0039	0.1178	0.5
Mycobacterium ulcerans	beta-lactamase	0.0039	0.1178	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0618	0.3277
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.162	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0346	0.0653
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0618	0.3277
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.2948	0.4068
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.1178	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0618	0.3277
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0618	0.3277
Echinococcus granulosus	geminin	0.0185	0.7246	1
Mycobacterium ulcerans	lipase LipD	0.0039	0.1178	1
Onchocerca volvulus		0.0039	0.1178	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.1178	0.2221
Schistosoma mansoni	P2X receptor subunit	0.0082	0.2948	0.4068
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.1178	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1178	0.2221
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0346	0.0653
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.1178	0.1625
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0346	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.162	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0618	0.1167
Onchocerca volvulus		0.0026	0.0618	0.5252
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.162	0.3057
Echinococcus multilocularis	geminin	0.0185	0.7246	1
Onchocerca volvulus		0.0039	0.1178	1
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.5301	0.7317
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0618	0.0326
Loa Loa (eye worm)	beta-lactamase	0.0039	0.1178	0.2221
Brugia malayi	beta-lactamase	0.0039	0.1178	0.2221
Leishmania major	hypothetical protein, conserved	0.0039	0.1178	1
Mycobacterium tuberculosis	Conserved protein	0.0039	0.1178	0.0903
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.1178	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0618	0.1167
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.2948	0.4068
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.1178	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1178	0.2221
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0618	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0618	0.1167
Brugia malayi	beta-lactamase family protein	0.0039	0.1178	0.2221
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.1178	0.5
Mycobacterium leprae	Probable lipase LipE	0.0039	0.1178	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.162	0.2236
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0346	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0139	0.5301	0.7317
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0618	0.1167
Mycobacterium ulcerans	hypothetical protein	0.0039	0.1178	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.4	SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL2218768

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1699657