TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.501 | Formula: C21H26F4N2O3S
H donors: 0 H acceptors: 3 LogP: 3.52 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccc(cc1F)C(F)(F)F)(C)C
InChi: 1S/C21H26F4N2O3S/c1-19(2)14-5-6-20(19,18(28)12-14)13-31(29,30)27-9-7-26(8-10-27)17-4-3-15(11-16(17)22)21(23,24)25/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-,20-/m1/s1
InChiKey: DWYGANJWDCYGMX-JLTOFOAXSA-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-X-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
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0106	1	1
Onchocerca volvulus	Alhambra homolog	0.0029	0	0.5
Brugia malayi	jmjC domain containing protein	0.0035	0.0787	0.0787
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.0606	0.0606
Loa Loa (eye worm)	TAR-binding protein	0.007	0.5287	0.5287
Schistosoma mansoni	hypothetical protein	0.0034	0.0606	0.1011
Loa Loa (eye worm)	hypothetical protein	0.0106	1	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.5652	0.5652
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.1466	0.1721
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.0606	0.0606
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0787	0.0925
Schistosoma mansoni	tar DNA-binding protein	0.007	0.5287	0.8819
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.0606	0.0606
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0787	0.0925
Schistosoma mansoni	tar DNA-binding protein	0.007	0.5287	0.8819
Echinococcus granulosus	tar DNA binding protein	0.007	0.5287	0.6209
Loa Loa (eye worm)	hypothetical protein	0.005	0.2673	0.2673
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.0606	0.0712
Giardia lamblia	PHD finger protein 15	0.0029	0	0.5
Leishmania major	hypothetical protein, conserved	0.0051	0.2849	0.5
Echinococcus multilocularis	GPCR, family 2	0.0034	0.0606	0.0712
Echinococcus multilocularis	tar DNA binding protein	0.007	0.5287	0.6209
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.2849	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0787	0.1313
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.8514	1
Echinococcus granulosus	jumonji domain containing protein	0.004	0.1466	0.1721
Brugia malayi	TAR-binding protein	0.007	0.5287	0.5287
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0787	0.0787
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0.2849	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.2849	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.5287	0.5287
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.3985	0.3985
Schistosoma mansoni	tar DNA-binding protein	0.007	0.5287	0.8819
Trypanosoma brucei	PAB1-binding protein , putative	0.0051	0.2849	0.5
Schistosoma mansoni	hypothetical protein	0.0073	0.5652	0.9428
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.0606	0.0712
Toxoplasma gondii	LsmAD domain-containing protein	0.0051	0.2849	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.5287	0.8819
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.0606	0.0712
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0106	1	1
Brugia malayi	hypothetical protein	0.0033	0.0513	0.0513
Schistosoma mansoni	tar DNA-binding protein	0.007	0.5287	0.8819
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0606	0.0606
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.8514	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0606	0.1011
Brugia malayi	jmjC domain containing protein	0.0095	0.8514	0.8514
Brugia malayi	latrophilin 2 splice variant baaae	0.0073	0.5652	0.5652
Echinococcus granulosus	GPCR family 2	0.0034	0.0606	0.0712
Schistosoma mansoni	hypothetical protein	0.0034	0.0606	0.1011
Brugia malayi	hypothetical protein	0.0051	0.2849	0.2849
Loa Loa (eye worm)	RNA binding protein	0.007	0.5287	0.5287
Schistosoma mansoni	hypothetical protein	0.0034	0.0606	0.1011
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.0606	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2849	0.2849
Schistosoma mansoni	jumonji domain containing protein	0.0075	0.5995	1
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.5287	0.5287
Brugia malayi	RNA binding protein	0.007	0.5287	0.5287
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0.2849	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0.2849	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0787	0.1313

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.7	Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay	ChEMBL.	19014886

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: CHEMBL480608

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 985280