TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.731 | Formula: C18H12Cl3N3OS
H donors: 0 H acceptors: 1 LogP: 5.19 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CSC(=N1)N1N=C(CC1c1cccc(c1)Cl)c1ccc(c(c1)Cl)Cl
InChi: 1S/C18H12Cl3N3OS/c19-12-3-1-2-11(6-12)16-8-15(10-4-5-13(20)14(21)7-10)23-24(16)18-22-17(25)9-26-18/h1-7,16H,8-9H2
InChiKey: XZMUAWZFCCLAKL-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	prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase)	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
Onchocerca volvulus		0.0112	0.2936	0.5
Brugia malayi	MAP kinase sur-1	0.0106	0.274	0.274
Onchocerca volvulus		0.0112	0.2936	0.5
Onchocerca volvulus	Peroxidase homolog	0.0112	0.2936	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Echinococcus granulosus	dual specificity mitogen activated protein	0.0078	0.1784	0.1425
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0106	0.274	1
Echinococcus multilocularis	tar DNA binding protein	0.007	0.1503	0.1132
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1503	0.2293
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Schistosoma mansoni	serine/threonine protein kinase	0.0106	0.274	0.4909
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	0.0078	0.1784	0.1784
Brugia malayi	Peroxidasin	0.0112	0.2936	0.2936
Schistosoma mansoni	protein kinase	0.0078	0.1784	0.2888
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0764	0.0361
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0078	0.1784	0.1425
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0106	0.274	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1503	0.2293
Brugia malayi	Animal haem peroxidase family protein	0.0112	0.2936	0.2936
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0764	0.0732
Loa Loa (eye worm)	RNA binding protein	0.007	0.1503	0.1503
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.1503	0.1503
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	0.0078	0.1784	0.6511
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0764	0.0732
Brugia malayi	RNA binding protein	0.007	0.1503	0.1503
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Trypanosoma brucei	protein kinase, putative	0.0106	0.274	1
Leishmania major	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	0.0078	0.1784	0.6511
Trichomonas vaginalis	CMGC family protein kinase	0.0106	0.274	1
Loa Loa (eye worm)	animal heme peroxidase	0.0112	0.2936	0.2936
Trichomonas vaginalis	CMGC family protein kinase	0.0106	0.274	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0106	0.274	1
Brugia malayi	Animal haem peroxidase family protein	0.0112	0.2936	0.2936
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0106	0.274	1
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.1503	0.1503
Onchocerca volvulus	Chorion peroxidase homolog	0.0112	0.2936	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Entamoeba histolytica	hypothetical protein	0.0038	0.0418	0.5
Onchocerca volvulus	Peroxidase homolog	0.0112	0.2936	0.5
Brugia malayi	hypothetical protein	0.0038	0.0418	0.0418
Entamoeba histolytica	hypothetical protein	0.0038	0.0418	0.5
Echinococcus granulosus	peroxidasin	0.0112	0.2936	0.2628
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0764	0.0732
Loa Loa (eye worm)	animal heme peroxidase	0.0112	0.2936	0.2936
Entamoeba histolytica	hypothetical protein	0.0038	0.0418	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0112	0.2936	0.5
Echinococcus multilocularis	geminin	0.0177	0.5148	0.4936
Echinococcus granulosus	mitogen activated protein kinase	0.0106	0.274	0.2423
Loa Loa (eye worm)	animal heme peroxidase	0.0112	0.2936	0.2936
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Onchocerca volvulus	Dual oxidase homolog	0.0112	0.2936	0.5
Schistosoma mansoni	hypothetical protein	0.0177	0.5148	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0106	0.274	0.2423
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0106	0.274	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0764	0.0764
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Brugia malayi	Animal haem peroxidase family protein	0.0112	0.2936	0.2936
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Schistosoma mansoni	peroxidasin	0.0112	0.2936	0.5324
Onchocerca volvulus		0.0112	0.2936	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Echinococcus granulosus	tar DNA binding protein	0.007	0.1503	0.1132
Brugia malayi	Blistered cuticle protein 3	0.0112	0.2936	0.2936
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0106	0.274	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0418	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0112	0.2936	0.2936
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0764	0.0361
Giardia lamblia	Kinase, CMGC MAPK	0.0106	0.274	1
Brugia malayi	Animal haem peroxidase family protein	0.0112	0.2936	0.2936
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase mek-2	0.0078	0.1784	0.1784
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0106	0.274	0.274
Brugia malayi	hypothetical protein	0.0112	0.2936	0.2936
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0106	0.274	1
Trypanosoma brucei	mitogen-activated protein kinase kinase 5	0.0078	0.1784	0.6511
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1503	0.2293
Trichomonas vaginalis	CMGC family protein kinase	0.0106	0.274	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0764	0.0361
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0764	0.0764
Brugia malayi	TAR-binding protein	0.007	0.1503	0.1503
Trichomonas vaginalis	CMGC family protein kinase	0.0106	0.274	1
Loa Loa (eye worm)	TAR-binding protein	0.007	0.1503	0.1503
Echinococcus multilocularis	peroxidasin	0.0112	0.2936	0.2628
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Echinococcus granulosus	mitogen activated protein kinase 3	0.0106	0.274	0.2423
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Brugia malayi	Animal haem peroxidase family protein	0.0112	0.2936	0.2936
Echinococcus granulosus	geminin	0.0177	0.5148	0.4936
Onchocerca volvulus	Peroxidasin homolog	0.0112	0.2936	0.5
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0106	0.274	0.2423
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0764	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Schistosoma mansoni	hypothetical protein	0.0177	0.5148	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.2936	0.2936
Schistosoma mansoni	peroxidasin	0.0112	0.2936	0.5324
Loa Loa (eye worm)	animal heme peroxidase	0.0112	0.2936	0.2936
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1503	0.2293
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1503	0.2293
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0106	0.274	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 165.22 uM	Cytotoxicity against LPS-activated mouse RAW264.7 cells after 24 hrs by MTT method	ChEMBL.	23062711
IC50 (binding)	= 16.1 uM	Inhibition of COX-2 by chemiluminescent assay	ChEMBL.	23062711
IC50 (binding)	> 50 uM	Inhibition of COX-1 by chemiluminescent assay	ChEMBL.	23062711

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: CHEMBL2160147

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 1724035