TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.641 | Formula: C13H8BrClFN3O3S
H donors: 3 H acceptors: 3 LogP: 2.83 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(c(c1)Br)NC1=NS(=O)(=O)c2c(N1)c(O)cc(c2)Cl
InChi: 1S/C13H8BrClFN3O3S/c14-8-5-7(16)1-2-9(8)17-13-18-12-10(20)3-6(15)4-11(12)23(21,22)19-13/h1-5,20H,(H2,17,18,19)
InChiKey: FOQSYIXDPXDTKX-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
Homo sapiens	chemokine (C-X-C motif) receptor 2	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	serine/threonine protein kinase	0.0159	0.3055	0.4501
Echinococcus granulosus	protein kinase c epsilon type	0.0159	0.3055	0.4501
Onchocerca volvulus		0.0027	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0159	0.3055	0.0208
Echinococcus granulosus	Glutaredoxin protein 5	0.0299	0.631	0.9295
Schistosoma mansoni	serine/threonine protein kinase	0.0159	0.3055	0.4501
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0159	0.3055	0.4501
Echinococcus granulosus	Protein kinase C brain isozyme	0.0159	0.3055	0.4501
Entamoeba histolytica	protein kinase 2, putative	0.0305	0.6457	0.4899
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0159	0.3055	0.3055
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0299	0.631	0.9295
Echinococcus granulosus	nervana 2	0.0299	0.631	0.9295
Trichomonas vaginalis	AGC family protein kinase	0.0457	1	1
Entamoeba histolytica	protein kinase, putative	0.0457	1	1
Echinococcus granulosus	protein kinase c iota type	0.0159	0.3055	0.4501
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0305	0.6457	0.5
Brugia malayi	Protein kinase domain containing protein	0.0457	1	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0159	0.3055	0.4501
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0305	0.6457	0.4899
Echinococcus multilocularis	nervana 2	0.0299	0.631	0.9295
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0159	0.3055	0.4501
Schistosoma mansoni	serine/threonine protein kinase	0.0159	0.3055	0.4501
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0159	0.3055	0.4501
Schistosoma mansoni	serine/threonine-protein kinase	0.0305	0.6457	0.9512
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0305	0.6457	0.4899
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0319	0.6789	0.6789
Schistosoma mansoni	serine/threonine kinase	0.0159	0.3055	0.4501
Echinococcus multilocularis	protein kinase c epsilon type	0.0159	0.3055	0.4501
Trichomonas vaginalis	AGC family protein kinase	0.0159	0.3055	0.0208
Echinococcus multilocularis	Glutaredoxin protein 5	0.0299	0.631	0.9295
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0305	0.6457	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0159	0.3055	0.4501
Echinococcus granulosus	protein kinase C gamma type	0.0159	0.3055	0.4501
Echinococcus multilocularis	rac serine:threonine kinase	0.0305	0.6457	0.9512
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0457	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0159	0.3055	0.0208
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0319	0.6789	1
Loa Loa (eye worm)	hypothetical protein	0.0201	0.403	0.403
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0305	0.6457	0.5
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0159	0.3055	0.3055
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0319	0.6789	0.6789
Brugia malayi	Protein kinase domain containing protein	0.0319	0.6789	0.6789
Echinococcus multilocularis	protein kinase c iota type	0.0159	0.3055	0.4501
Entamoeba histolytica	protein kinase, putative	0.0457	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0159	0.3055	0.4501
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0319	0.6789	0.6789
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0457	1	1
Echinococcus granulosus	serine/threonine protein kinase	0.0305	0.6457	0.9512
Trichomonas vaginalis	AGC family protein kinase	0.0457	1	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.3055	0.3055
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0457	1	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0159	0.3055	0.0208
Echinococcus granulosus	NDR protein kinase	0.0159	0.3055	0.4501
Schistosoma mansoni	serine/threonine protein kinase	0.0159	0.3055	0.4501
Trichomonas vaginalis	AGC family protein kinase	0.0457	1	1
Echinococcus granulosus	nervana 2	0.0299	0.631	0.9295
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0159	0.3055	0.3055
Brugia malayi	Protein kinase domain containing protein	0.0229	0.4691	0.4691
Echinococcus granulosus	serine:threonine protein kinase N2	0.0159	0.3055	0.4501
Echinococcus multilocularis	serine threonine protein kinase	0.0159	0.3055	0.4501
Echinococcus multilocularis	nervana 2	0.0299	0.631	0.9295
Onchocerca volvulus		0.0027	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0457	1	1
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0319	0.6789	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0159	0.3055	0.4501
Brugia malayi	protein kinase C II.	0.0159	0.3055	0.3055
Giardia lamblia	Kinase, AGC PKA	0.0305	0.6457	0.5
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0305	0.6457	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0457	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0305	0.6457	0.9512
Toxoplasma gondii	AGC kinase	0.0457	1	0.5
Entamoeba histolytica	protein kinase, putative	0.0319	0.6789	0.5376
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0305	0.6457	0.9512
Brugia malayi	Hr1 repeat family protein	0.0159	0.3055	0.3055
Trichomonas vaginalis	AGC family protein kinase	0.0319	0.6789	0.5472
Trichomonas vaginalis	AGC family protein kinase	0.0319	0.6789	0.5472
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0159	0.3055	0.4501
Loa Loa (eye worm)	TK/ALK protein kinase	0.0229	0.4689	0.4689
Brugia malayi	Protein kinase domain containing protein	0.0159	0.3055	0.3055
Brugia malayi	Protein kinase domain containing protein	0.0159	0.3055	0.3055
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0159	0.3055	0.3055
Echinococcus granulosus	serine threonine protein kinase nrc	0.0305	0.6457	0.9512
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0299	0.631	0.9295
Schistosoma mansoni	serine/threonine protein kinase	0.0159	0.3055	0.4501
Trichomonas vaginalis	AGC family protein kinase	0.0319	0.6789	0.5472
Trypanosoma cruzi	Protein kinase B	0.0305	0.6457	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0457	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0319	0.6789	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0159	0.3055	0.4501
Schistosoma mansoni	serine/threonine-protein kinase	0.0305	0.6457	0.9512
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0159	0.3055	0.4501
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0159	0.3055	0.4501
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0159	0.3055	0.3055
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0159	0.3055	0.4501
Entamoeba histolytica	protein kinase, putative	0.0457	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0457	1	1
Schistosoma mansoni	atypical protein kinase C	0.0159	0.3055	0.4501
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0159	0.3055	0.3055

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.12 uM	Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells	ChEMBL.	17524641
IC50 (binding)	= 0.12 uM	Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells	ChEMBL.	17524641

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 442378