TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 492.496 | Formula: C26H23F3N6O
H donors: 0 H acceptors: 3 LogP: 4.26 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(ccc1F)c1nc2c(n1Cc1ccc(c(c1)F)F)n1C[C@H](N=c1n(c2=O)CC)C(C)C
InChi: 1S/C26H23F3N6O/c1-4-33-25(36)22-24(35-13-21(14(2)3)31-26(33)35)34(12-15-5-7-19(28)20(29)9-15)23(32-22)16-6-8-18(27)17(10-16)11-30/h5-10,14,21H,4,12-13H2,1-3H3/t21-/m0/s1
InChiKey: HJSKTTNZDQFSOX-NRFANRHFSA-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	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
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.2364	1
Echinococcus granulosus	lamin	0.0027	0.0878	0.0878
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.4262	0.4262
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0188	0.0431
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0188	0.0188
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0462	0.0279
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0462	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1357	0.574
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0462	0.1637
Schistosoma mansoni	ap endonuclease	0.0019	0.0382	0.0197
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0382	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0462	0.0279
Schistosoma mansoni	lamin	0.0027	0.0878	0.0703
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0462	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2364	1
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0462	0.0279
Schistosoma mansoni	P2X receptor subunit	0.0082	0.4262	0.4152
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0188	0.0188
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0382	0.1283
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0382	0.5
Schistosoma mansoni	P2X receptor subunit	0.0082	0.4262	0.4152
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0462	0.1956
Echinococcus multilocularis	geminin	0.0175	1	1
Schistosoma mansoni	P2X receptor subunit	0.0082	0.4262	0.4152
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.0462	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0847	0.3583
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0878	0.3465
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0462	0.1637
Schistosoma mansoni	hypothetical protein	0.0175	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.0462	0.1637
Echinococcus multilocularis	lamin dm0	0.0027	0.0878	0.0878
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0462	0.1956
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0462	0.1956
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0462	0.0462
Brugia malayi	nuclear hormone receptor	0.0021	0.0462	0.1637
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0878	0.3714
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.4262	0.4262
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.0462	0.0462
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0462	0.1637
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0462	0.0462
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0462	0.0462
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0462	0.1637
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0878	0.3714
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0382	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0382	0.5
Brugia malayi	intermediate filament protein	0.0027	0.0878	0.3465
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0382	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0462	0.0279
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0188	0.0188
Toxoplasma gondii	exonuclease III APE	0.0019	0.0382	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0462	0.0462
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0462	0.0279
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0462	0.1956
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0462	0.1956
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0462	0.1956
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0462	0.1956
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0382	0.1615
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.4262	0.4262
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0188	0.0796
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0188	0.0431
Schistosoma mansoni	hypothetical protein	0.0035	0.1357	0.1191
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0462	0.1956
Schistosoma mansoni	lamin	0.0027	0.0878	0.0703
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0462	0.1956
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0462	0.1956
Schistosoma mansoni	hypothetical protein	0.0175	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0462	0.1956
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1357	0.5571
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0462	0.0462
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0462	0.0462
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0878	0.0703
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0462	0.1637
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0462	0.0462
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0462	0.0279
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0462	0.0279
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0462	0.1637
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0462	0.0462
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0462	0.1637
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0462	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0462	0.1956
Brugia malayi	steroid hormone receptor	0.0021	0.0462	0.1637
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0382	0.0382
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0462	0.1637
Echinococcus multilocularis	lamin	0.0027	0.0878	0.0878
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0462	0.1956
Schistosoma mansoni	P2X receptor subunit	0.0082	0.4262	0.4152
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.0462	0.0279
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0462	0.0279
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.2364	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0878	0.3714
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0382	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.2364	1
Echinococcus granulosus	GPCR family 2	0.0016	0.0188	0.0188
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0382	0.0382
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0462	0.0462
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0462	0.1637
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0462	0.1956
Schistosoma mansoni	ap endonuclease	0.0019	0.0382	0.0197
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0462	0.1637
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0188	0.0188
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.009	0.0381
Brugia malayi	ecdysteroid receptor	0.0021	0.0462	0.1637
Onchocerca volvulus		0.0027	0.0878	0.1859
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0462	0.1637
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0462	0.1956
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0462	0.1637
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0382	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0462	0.0462
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.4262	0.4262
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0462	0.0279
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0462	0.1637
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0462	0.1637
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0382	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0462	0.0462
Echinococcus granulosus	intermediate filament protein	0.0027	0.0878	0.0878
Onchocerca volvulus		0.0057	0.2698	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.0462	0.0462
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0382	0.5
Echinococcus multilocularis	musashi	0.0027	0.0878	0.0878
Schistosoma mansoni	coup transcription factor	0.0021	0.0462	0.0279
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0462	0.0462
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0188	0.0188
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.4262	0.4262
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0462	0.1637
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0382	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0462	0.0279
Echinococcus granulosus	lamin dm0	0.0027	0.0878	0.0878
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0462	0.1637
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0462	0.1956
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0382	0.5
Onchocerca volvulus		0.0027	0.0878	0.1859
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0382	0.5
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0382	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0462	0.0279
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.4262	0.4262
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0188	0.0796
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0382	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 73 nM	Antagonist activity at human P2X7 receptor by calcium flux assay	ChEMBL.	21570840

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: CHEMBL1777945

Bibliographic References

1 literature reference was 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 1519410