TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 561.626 | Formula: C30H33F2N7O2
H donors: 0 H acceptors: 4 LogP: 4.01 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CCn1c(=O)c2nc(n(c2n2c1=N[C@@H](C2)C(C)C)Cc1ccc(c(c1)F)F)c1ccc(nc1)C(=O)N1CCCCC1
InChi: 1S/C30H33F2N7O2/c1-4-37-29(41)25-27(39-17-24(18(2)3)34-30(37)39)38(16-19-8-10-21(31)22(32)14-19)26(35-25)20-9-11-23(33-15-20)28(40)36-12-6-5-7-13-36/h8-11,14-15,18,24H,4-7,12-13,16-17H2,1-3H3/t24-/m0/s1
InChiKey: WIYWWMVKFSEFCH-DEOSSOPVSA-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
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0449	0.6999	1
Loa Loa (eye worm)	cysteine protease	0.026	0.2719	0.3022
Leishmania major	cathepsin L-like protease	0.026	0.2719	0.2013
Plasmodium falciparum	cysteine proteinase falcipain 3	0.026	0.2719	1
Echinococcus multilocularis	cysteine protease	0.026	0.2719	0.3885
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.026	0.2719	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Echinococcus granulosus	cathepsin l1	0.0178	0.0865	0.1236
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0179	0.0884	0.1263
Onchocerca volvulus		0.026	0.2719	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.026	0.2719	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0449	0.6999	1
Trypanosoma cruzi	cysteine peptidase, putative	0.026	0.2719	0.2719
Loa Loa (eye worm)	ctsf protein	0.026	0.2719	0.3022
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.026	0.2719	1
Plasmodium vivax	vivapain-2	0.026	0.2719	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.026	0.2719	1
Onchocerca volvulus		0.026	0.2719	1
Leishmania major	cysteine peptidase A (CPA)	0.026	0.2719	0.2013
Leishmania major	cathepsin L-like protease	0.026	0.2719	0.2013
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Entamoeba histolytica	cysteine proteinase, putative	0.026	0.2719	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Plasmodium vivax	vivapain-2	0.026	0.2719	1
Brugia malayi	Cathepsin L-like precursor	0.026	0.2719	0.3885
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.026	0.2719	1
Echinococcus multilocularis	cathepsin b	0.0449	0.6999	1
Leishmania major	cathepsin L-like protease	0.026	0.2719	0.2013
Leishmania major	cathepsin L-like protease	0.026	0.2719	0.2013
Echinococcus multilocularis	cathepsin b	0.0449	0.6999	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.026	0.2719	1
Loa Loa (eye worm)	cathepsin B	0.0179	0.0884	0.0031
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.026	0.2719	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.026	0.2719	0.3022
Onchocerca volvulus		0.026	0.2719	1
Brugia malayi	Cathepsin L-like precursor	0.026	0.2719	0.3885
Echinococcus granulosus	cathepsin L cysteine proteinase	0.026	0.2719	0.3885
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0178	0.0865	0.3182
Trypanosoma cruzi	major cysteine proteinase, putative	0.038	0.5427	0.5427
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Loa Loa (eye worm)	fibroinase	0.026	0.2719	0.3022
Echinococcus granulosus	cathepsin l1	0.026	0.2719	0.3885
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.026	0.2719	0.3885
Brugia malayi	Cathepsin L-like precursor	0.0178	0.0865	0.1236
Brugia malayi	Cathepsin L-like precursor	0.026	0.2719	0.3885
Onchocerca volvulus	Cathepsin L homolog	0.026	0.2719	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.026	0.2719	0.3022
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Echinococcus granulosus	cathepsin b	0.0449	0.6999	1
Giardia lamblia	Cathepsin B precursor	0.0179	0.0884	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Brugia malayi	Cathepsin L-like precursor	0.0178	0.0865	0.1236
Brugia malayi	Cathepsin L-like precursor	0.026	0.2719	0.3885
Entamoeba histolytica	cysteine proteinase, putative	0.026	0.2719	1
Brugia malayi	Cathepsin L-like precursor	0.026	0.2719	0.3885
Onchocerca volvulus	Cathepsin L homolog	0.026	0.2719	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.026	0.2719	0.3885
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0179	0.0884	0.0884
Echinococcus granulosus	cathepsin b	0.0449	0.6999	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.026	0.2719	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0179	0.0884	0.0884
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Onchocerca volvulus		0.026	0.2719	1
Onchocerca volvulus	Cathepsin F homolog	0.026	0.2719	1
Brugia malayi	Papain family cysteine protease containing protein	0.026	0.2719	0.3885
Entamoeba histolytica	cysteine protease, putative	0.026	0.2719	1
Giardia lamblia	Cathepsin B precursor	0.0179	0.0884	0.5
Loa Loa (eye worm)	hypothetical protein	0.0449	0.6999	1
Schistosoma mansoni	cathepsin F (C01 family)	0.026	0.2719	0.3885
Echinococcus multilocularis	cysteine protease	0.026	0.2719	0.3885
Brugia malayi	cathepsin B-like cysteine proteinase	0.0449	0.6999	1
Entamoeba histolytica	cysteine proteinase, putative	0.0178	0.0865	0.3182
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.05	0.8146	0.8146
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.026	0.2719	1
Brugia malayi	cathepsin L-like precursor	0.0178	0.0865	0.1236
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.026	0.2719	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0178	0.0865	0.3182
Toxoplasma gondii	cathepsin CPL	0.026	0.2719	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0178	0.0865	0.1236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0449	0.6999	0.6999
Leishmania major	cathepsin L-like protease	0.026	0.2719	0.2013
Brugia malayi	Cathepsin L-like precursor	0.026	0.2719	0.3885
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0179	0.0884	0.3252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Loa Loa (eye worm)	hypothetical protein	0.026	0.2719	0.3022
Giardia lamblia	Cathepsin B precursor	0.0179	0.0884	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0449	0.6999	1
Onchocerca volvulus		0.026	0.2719	1
Schistosoma mansoni	cathepsin F (C01 family)	0.026	0.2719	0.3885
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0449	0.6999	1
Onchocerca volvulus		0.026	0.2719	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.026	0.2719	0.3885
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.026	0.2719	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.026	0.2719	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.026	0.2719	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0178	0.0865	0.1236
Onchocerca volvulus		0.026	0.2719	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.026	0.2719	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.026	0.2719	0.3885
Echinococcus granulosus	cathepsin l cysteine peptidase	0.026	0.2719	0.3885

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 42 nM	Antagonist activity at human P2X7 receptor by calcium flux assay	ChEMBL.	21570840
IC50 (functional)	= 92 nM	Antiinflammatory activity in human whole blood assessed as inhibition of LPS/ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA	ChEMBL.	21570840

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21570840

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: CHEMBL1778028

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 1516851