TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.33 | Formula: C19H15F3N2O
H donors: 0 H acceptors: 0 LogP: 4.24 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: FC(Oc1ccccc1/C=C/1\CCN2C1=Nc1ccccc1C2)(F)F
InChi: 1S/C19H15F3N2O/c20-19(21,22)25-17-8-4-2-5-13(17)11-14-9-10-24-12-15-6-1-3-7-16(15)23-18(14)24/h1-8,11H,9-10,12H2/b14-11+
InChiKey: WYXZTTITULJJOY-SDNWHVSQSA-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	chemokine (C-C motif) receptor 3	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)	aspartic protease BmAsp-1	0.0097	0.0785	0.2642
Schistosoma mansoni	cathepsin D (A01 family)	0.0955	1	1
Mycobacterium leprae	probable zinc metalloprotease	0.0184	0.1714	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0133	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0097	0.0785	0.0731
Plasmodium vivax	plasmepsin V, putative	0.0097	0.0785	0.231
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0093	0.0735	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1233	0.4153
Toxoplasma gondii	peptidase family M13 protein	0.0184	0.1714	0.5047
Brugia malayi	aspartic protease BmAsp-2, identical	0.0097	0.0785	0.3492
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1233	0.4153
Onchocerca volvulus		0.0236	0.2272	1
Trichomonas vaginalis	set domain proteins, putative	0.0236	0.2272	0.7542
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0133	0.0076
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0097	0.0785	0.0731
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0133	1
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0301	0.2969	0.8741
Plasmodium vivax	aspartyl proteinase, putative	0.0097	0.0785	0.231
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1198	0.4037
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0233	0.2246	0.7566
Brugia malayi	Pre-SET motif family protein	0.003	0.0058	0.0256
Plasmodium falciparum	plasmepsin I	0.0301	0.2969	0.8741
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0136	0.1198	0.4037
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0301	0.2969	1
Plasmodium vivax	aspartyl protease, putative	0.0097	0.0785	0.231
Onchocerca volvulus		0.0097	0.0785	0.3283
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0097	0.0785	0.0731
Schistosoma mansoni	neprilysin	0.0048	0.0254	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1233	0.4153
Onchocerca volvulus		0.0097	0.0785	0.3283
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.0133	0.5
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0093	0.0735	0.0682
Plasmodium vivax	aspartyl protease, putative	0.034	0.3396	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0093	0.0735	0.0682
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0045	0.022	0.0163
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0058	0.004
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0301	0.2969	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0254	0.0198
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0048	0.0254	0.0198
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0184	0.1714	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0785	0.2642
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0097	0.0785	0.3492
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0184	0.1714	0.1666
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0097	0.0785	0.231
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0133	0.0299
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.1964	0.6616
Schistosoma mansoni	endothelin-converting enzyme-related	0.0045	0.022	0.0163
Plasmodium vivax	aspartyl proteinase, putative	0.0301	0.2969	0.8741
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0045	0.022	0.0163
Brugia malayi	aspartic protease BmAsp-1, identical	0.0097	0.0785	0.3492
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1233	0.4153
Loa Loa (eye worm)	zinc metallopeptidase 4	0.0045	0.022	0.074
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0785	0.2642
Plasmodium falciparum	plasmepsin VIII, putative	0.0097	0.0785	0.231
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0133	0.0076
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.0133	0.0393
Loa Loa (eye worm)	inositol-1	0.0037	0.0133	0.0449
Mycobacterium ulcerans	zinc metalloprotease	0.0184	0.1714	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0093	0.0735	0.0682
Toxoplasma gondii	aspartyl protease	0.0097	0.0785	0.231
Loa Loa (eye worm)	aspartyl protease 6	0.0097	0.0785	0.2642
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0717	0.2416
Loa Loa (eye worm)	hypothetical protein	0.0184	0.1714	0.5774
Brugia malayi	follicle stimulating hormone receptor	0.0233	0.2246	1
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0184	0.1714	0.763
Schistosoma mansoni	hypothetical protein	0.0048	0.0254	0.0198
Toxoplasma gondii	aspartyl protease ASP3	0.034	0.3396	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0133	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1233	0.4153
Plasmodium falciparum	plasmepsin III	0.0097	0.0785	0.231
Loa Loa (eye worm)	hypothetical protein	0.0184	0.1714	0.5774
Plasmodium vivax	aspartyl protease, putative	0.034	0.3396	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1198	0.4037
Schistosoma mansoni	hypothetical protein	0.0048	0.0254	0.0198
Onchocerca volvulus		0.0091	0.0717	0.2979
Loa Loa (eye worm)	hypothetical protein	0.0184	0.1714	0.5774
Schistosoma mansoni	memapsin-2 (A01 family)	0.0097	0.0785	0.0731
Brugia malayi	peptidase family M13 containing protein	0.0045	0.022	0.0978
Loa Loa (eye worm)	hypothetical protein	0.003	0.0058	0.0194
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0045	0.022	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0301	0.2969	1
Plasmodium vivax	plasmepsin IV, putative	0.0301	0.2969	0.8741
Brugia malayi	Inositol-1	0.0037	0.0133	0.0594
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1198	0.4037
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0133	1
Plasmodium falciparum	plasmepsin II	0.0301	0.2969	0.8741
Brugia malayi	Peptidase family M13 containing protein	0.0184	0.1714	0.763
Plasmodium falciparum	plasmepsin X	0.034	0.3396	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0097	0.0785	0.0731
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0301	0.2969	1
Plasmodium falciparum	plasmepsin V	0.0097	0.0785	0.231
Plasmodium falciparum	plasmepsin IX	0.034	0.3396	1
Plasmodium vivax	SET domain protein, putative	0.003	0.0058	0.017
Brugia malayi	hypothetical protein	0.0097	0.0785	0.3492
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0093	0.0735	0.0682
Echinococcus granulosus	endothelin converting enzyme 1	0.0184	0.1714	0.5707
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0133	0.026
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0136	0.1198	0.4037
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0097	0.0785	0.0731
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0058	0.017
Brugia malayi	Pepsin A precursor	0.0097	0.0785	0.3492
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0045	0.022	0.0163
Plasmodium falciparum	plasmepsin IV	0.0301	0.2969	0.8741
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0097	0.0785	0.0731
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0301	0.2969	0.2928
Brugia malayi	Pre-SET motif family protein	0.0207	0.1964	0.8744
Schistosoma mansoni	endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase)	0.0045	0.022	0.0163
Schistosoma mansoni	hypothetical protein	0.0048	0.0254	0.0198
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0097	0.0785	0.0731
Echinococcus multilocularis	endothelin converting enzyme 1	0.0184	0.1714	0.569
Toxoplasma gondii	aspartyl protease ASP1	0.0301	0.2969	0.8741
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.0133	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0301	0.2969	1
Plasmodium falciparum	plasmepsin VII	0.0097	0.0785	0.231
Schistosoma mansoni	hypothetical protein	0.0048	0.0254	0.0198
Plasmodium falciparum	plasmepsin VI	0.0301	0.2969	0.8741
Schistosoma mansoni	hypothetical protein	0.0048	0.0254	0.0198
Brugia malayi	hypothetical protein	0.0097	0.0785	0.3492
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1233	0.4153
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1198	0.4037
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0097	0.0785	0.0731

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3200 nM	Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane	ChEMBL.	15664834
Ki (binding)	= 3200 nM	Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane	ChEMBL.	15664834

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 316877