TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 295.74 | Formula: C14H15ClFN3O
H donors: 2 H acceptors: 2 LogP: 2.45 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cc1c(C)n[nH]c1C)NCc1ccc(cc1Cl)F
InChi: 1S/C14H15ClFN3O/c1-8-12(9(2)19-18-8)6-14(20)17-7-10-3-4-11(16)5-13(10)15/h3-5H,6-7H2,1-2H3,(H,17,20)(H,18,19)
InChiKey: VLTURVHREGNKGZ-UHFFFAOYSA-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
Rattus norvegicus	P2X purinoceptor 7	Starlite/ChEMBL	References
Homo sapiens	purinergic receptor P2X, ligand-gated ion channel, 7	Starlite/ChEMBL	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
Loa Loa (eye worm)	TAR-binding protein	0.013	0.5076	0.5793
Schistosoma mansoni	coup transcription factor	0.001	0.0212	0.033
Brugia malayi	nuclear hormone receptor	0.001	0.0212	0.0242
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0212	0.033
Echinococcus multilocularis	p2X purinoceptor 4	0.0164	0.6429	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0212	0.033
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0142	0.0222
Plasmodium vivax	SET domain protein, putative	0.0032	0.1095	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0578	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0431	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0023	0.0026
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0431	0.0492
Schistosoma mansoni	P2X receptor subunit	0.0164	0.6429	1
Echinococcus multilocularis	Smad4	0.0008	0.0142	0.0222
Loa Loa (eye worm)	RNA binding protein	0.013	0.5076	0.5793
Echinococcus multilocularis	tar DNA binding protein	0.013	0.5076	0.7896
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0142	0.0222
Schistosoma mansoni	ap endonuclease	0.0019	0.0578	0.0898
Loa Loa (eye worm)	hypothetical protein	0.001	0.0212	0.0242
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.1095	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1095	0.1249
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0212	0.0242
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0578	0.5
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0023	0.0026
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0212	0.033
Schistosoma mansoni	tar DNA-binding protein	0.013	0.5076	0.7896
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0212	0.033
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0005	0.0023	0.0026
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0212	0.033
Schistosoma mansoni	tar DNA-binding protein	0.013	0.5076	0.7896
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0142	0.0222
Loa Loa (eye worm)	hypothetical protein	0.001	0.0212	0.0242
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0431	0.067
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0578	0.5
Schistosoma mansoni	tar DNA-binding protein	0.013	0.5076	0.7896
Schistosoma mansoni	P2X receptor subunit	0.0164	0.6429	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0222	0.8763	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0578	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0212	0.0242
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.1048	0.163
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0212	0.033
Echinococcus multilocularis	smad	0.0008	0.0142	0.0222
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0212	0.033
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0212	0.0242
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.1095	0.1703
Schistosoma mansoni	hypothetical protein	0.0015	0.0431	0.067
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0212	0.0242
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1151	0.1313
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0212	0.0242
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0212	0.033
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0212	0.0242
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0578	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0578	0.0898
Brugia malayi	Smad1	0.0008	0.0142	0.0163
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0212	0.033
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0023	0.0035
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0212	0.0212
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0212	0.033
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0212	0.033
Schistosoma mansoni	hypothetical protein	0.0015	0.0431	0.067
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0212	0.033
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0212	0.0242
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0142	0.0222
Schistosoma mansoni	ap endonuclease	0.0019	0.0578	0.0898
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0212	0.0242
Schistosoma mansoni	Smad4	0.0008	0.0142	0.0222
Loa Loa (eye worm)	hypothetical protein	0.001	0.0212	0.0242
Echinococcus multilocularis	p2X purinoceptor 4	0.0164	0.6429	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0142	0.0163
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0212	0.033
Loa Loa (eye worm)	Smad1	0.0008	0.0142	0.0163
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1771	0.2021
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0578	0.0898
Brugia malayi	hypothetical protein	0.0005	0.0023	0.0026
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0212	0.033
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0212	0.0242
Echinococcus granulosus	GPCR family 2	0.0015	0.0431	0.067
Loa Loa (eye worm)	hypothetical protein	0.001	0.0212	0.0242
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0431	0.0492
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.1095	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0212	0.0242
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.1095	0.1703
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0578	0.5
Schistosoma mansoni	P2X receptor subunit	0.0164	0.6429	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.1095	0.1703
Echinococcus granulosus	p2X purinoceptor 4	0.0164	0.6429	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0212	0.0242
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0023	0.0035
Onchocerca volvulus		0.0032	0.1095	0.1095
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0142	0.0163
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0023	0.0026
Echinococcus granulosus	tar DNA binding protein	0.013	0.5076	0.7896
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0023	0.0035
Brugia malayi	MH1 domain containing protein	0.0008	0.0142	0.0163
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0212	0.033
Brugia malayi	nuclear receptor NHR-88	0.001	0.0212	0.0242
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0578	0.5
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0023	0.0035
Echinococcus granulosus	Smad4	0.0008	0.0142	0.0222
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0431	0.067
Echinococcus granulosus	smad	0.0008	0.0142	0.0222
Schistosoma mansoni	hypothetical protein	0.0015	0.0431	0.067
Brugia malayi	Pre-SET motif family protein	0.0222	0.8763	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0142	0.0222
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0212	0.033
Echinococcus granulosus	p2X purinoceptor 4	0.0164	0.6429	1
Brugia malayi	RNA recognition motif domain containing protein	0.013	0.5076	0.5793
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1151	0.1313
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0212	0.0242
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0142	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1771	0.2021
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.1095	0.1703
Echinococcus multilocularis	p2X purinoceptor 4	0.0164	0.6429	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0212	0.033
Schistosoma mansoni	hypothetical protein	0.0015	0.0431	0.067
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0578	0.5
Brugia malayi	steroid hormone receptor	0.001	0.0212	0.0242
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0578	0.0659
Loa Loa (eye worm)	hypothetical protein	0.001	0.0212	0.0242
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0212	0.0242
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.4678	0.5339
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0212	0.0242
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0212	0.033
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0212	0.033
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0212	0.033
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0212	0.0242
Loa Loa (eye worm)	hypothetical protein	0.001	0.0212	0.0242
Loa Loa (eye worm)	hypothetical protein	0.001	0.0212	0.0242
Brugia malayi	MH2 domain containing protein	0.0008	0.0142	0.0163
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0142	0.0222
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0212	0.033
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1771	0.2021
Schistosoma mansoni	smad	0.0008	0.0142	0.0222
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.013	0.5076	0.5793
Brugia malayi	RNA binding protein	0.013	0.5076	0.5793
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0212	0.033
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0142	0.0222
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0431	0.0492
Brugia malayi	MH2 domain containing protein	0.0121	0.4678	0.5339
Schistosoma mansoni	P2X receptor subunit	0.0164	0.6429	1
Schistosoma mansoni	tar DNA-binding protein	0.013	0.5076	0.7896
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0212	0.033
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0023	0.0026
Echinococcus granulosus	p2X purinoceptor 4	0.0164	0.6429	1
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0212	0.0212
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0431	0.067
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0212	0.0242
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0578	0.0659
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0578	0.5
Onchocerca volvulus		0.001	0.0212	0.0212
Brugia malayi	Pre-SET motif family protein	0.0032	0.1095	0.1249
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0023	0.0026
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0212	0.033
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0212	0.0242
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0212	0.033
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0212	0.0242
Trichomonas vaginalis	set domain proteins, putative	0.0252	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0212	0.033
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0212	0.0242
Brugia malayi	TAR-binding protein	0.013	0.5076	0.5793
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.1095	0.1703
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0212	0.0212
Brugia malayi	ecdysteroid receptor	0.001	0.0212	0.0242
Brugia malayi	MH2 domain containing protein	0.0008	0.0142	0.0163
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0212	0.033
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1771	0.2021
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.1095	0.1703
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0023	0.0026
Schistosoma mansoni	tar DNA-binding protein	0.013	0.5076	0.7896
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0212	0.0242
Loa Loa (eye worm)	hypothetical protein	0.001	0.0212	0.0242
Brugia malayi	MH1 domain containing protein	0.0008	0.0142	0.0163
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0212	0.0242
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0212	0.0242
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0212	0.033
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0212	0.033
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0578	0.5
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0578	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0431	0.067
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0431	0.067
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0212	0.0242
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0212	0.033
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0023	0.0026
Brugia malayi	nuclear receptor RXR	0.0005	0.0023	0.0026
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.4678	0.5339
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0212	0.0242
Schistosoma mansoni	hypothetical protein	0.0033	0.1151	0.179
Brugia malayi	hypothetical protein	0.0005	0.0023	0.0026

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.8	Inhibition of rat P2X7 receptor assessed as inhibition of ethidium bromide accumulation	ChEMBL.	20399651
IC50 (functional)	= 6.8	Antagonist activity at rat P2X7 receptor ethidium bromide release assay	ChEMBL.	20579878
IC50 (binding)	= 7.7	Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation	ChEMBL.	20399651
IC50 (functional)	= 7.7	Antagonist activity at human P2X7 receptor ethidium bromide release assay	ChEMBL.	20579878
IC50 (binding)	= 7.7	Antagonist activity at P2X7 receptor (unknown origin)	ChEMBL.	24314880
Imax (binding)	= 100 %	Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation relative to control	ChEMBL.	20399651

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: CHEMBL1094106

Bibliographic References

3 literature references were collected for this gene.

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

Detailed information for compound 1120035