TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 517.423 | Formula: C22H26Cl2N2O6S
H donors: 1 H acceptors: 4 LogP: 4.86 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(cc1Oc1ncc(cc1Cl)Cl)OCCOC
InChi: 1S/C22H26Cl2N2O6S/c1-3-4-5-12-33(28,29)26-21(27)9-7-16-6-8-18(31-11-10-30-2)14-20(16)32-22-19(24)13-17(23)15-25-22/h6-9,13-15H,3-5,10-12H2,1-2H3,(H,26,27)/b9-7+
InChiKey: REBPRQNYBGIGJK-VQHVLOKHSA-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	peroxisome proliferator-activated receptor gamma	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0958	1	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.014	0.0866	0.0866
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0517	0.5069	0.4845
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0573	0.5694	0.5499
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.0634	0.0209
Entamoeba histolytica	protein kinase, putative	0.0101	0.0434	0.0427
Echinococcus granulosus	serine threonine protein kinase nrc	0.0063	0.0008	0.0008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0517	0.5069	0.4845
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0762	0.7811	0.7712
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0763	0.782	0.7721
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0202	0.1556	0.1728
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0567	0.5631	0.5432
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0181	0.1325	0.1318
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0517	0.5078	0.4855
Entamoeba histolytica	protein kinase, putative	0.0095	0.0364	0.0357
Echinococcus multilocularis	serine protein kinase ATM	0.0181	0.1325	0.1325
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0321	0.2889	0.2883
Toxoplasma gondii	FATC domain-containing protein	0.0181	0.1325	0.1393
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0517	0.5078	0.4855
Trypanosoma cruzi	Protein kinase B	0.007	0.0078	0.007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0713	0.7258	0.7134
Loa Loa (eye worm)	hypothetical protein	0.014	0.0866	0.052
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.007	0.0078	0.007
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0063	0.0008	0.0008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0713	0.7258	0.7134
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0958	1	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0181	0.1325	0.1325
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0181	0.1325	0.0931
Entamoeba histolytica	protein kinase rad3, putative	0.0181	0.1325	0.1318
Echinococcus multilocularis	rac serine:threonine kinase	0.007	0.0078	0.0078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0762	0.7811	0.7712
Echinococcus granulosus	serine/threonine protein kinase	0.007	0.0078	0.0078
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0321	0.2889	0.2889
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0119	0.0634	0.0627
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0321	0.2889	0.2566
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0958	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.2172	0.1816
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0181	0.1325	0.0997
Brugia malayi	Protein kinase domain containing protein	0.0101	0.0434	0.0073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0762	0.7811	0.7712
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0321	0.2889	0.2566
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0321	0.2889	0.2566
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0958	1	1
Loa Loa (eye worm)	hypothetical protein	0.0181	0.1325	0.0997
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0321	0.2889	0.2889
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0321	0.2889	0.2883
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0573	0.5694	0.5499
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0321	0.2889	0.2833
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0958	1	1
Echinococcus granulosus	serine protein kinase ATM	0.0181	0.1325	0.1325
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0958	1	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0398	0.3745	0.3461
Loa Loa (eye worm)	phosphatidylinositol 3	0.0321	0.2889	0.262
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0181	0.1325	0.0931
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0634	0.028
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0181	0.1325	0.1318
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0958	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0958	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0958	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0763	0.782	0.7818
Trichomonas vaginalis	conserved hypothetical protein	0.0202	0.1556	0.1172
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0101	0.0434	0.0073
Entamoeba histolytica	PH domain containing protein kinase, putative	0.007	0.0078	0.007
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0181	0.1325	0.1257
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0321	0.2889	0.2566
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0958	1	1
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0063	0.0008	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0181	0.1325	0.1257
Entamoeba histolytica	PH domain containing protein kinase, putative	0.007	0.0078	0.007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0622	0.6247	0.6076
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0181	0.1325	0.0931
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0634	0.0209
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0958	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0321	0.2889	0.262
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0713	0.7258	0.7134
Brugia malayi	FAT domain containing protein	0.014	0.0866	0.052
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0321	0.2889	0.2566
Loa Loa (eye worm)	hypothetical protein	0.0202	0.1556	0.1237
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0713	0.7258	0.7134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0573	0.5694	0.5499
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0517	0.5078	0.4855
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0567	0.5631	0.5432
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0713	0.7258	0.7134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0321	0.2889	0.2566
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.014	0.0866	0.0866
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0763	0.782	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0181	0.1325	0.0931
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0713	0.7258	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0643	0.6478	0.6318
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0762	0.7811	0.7712
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0517	0.5069	0.4845
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.0866	0.0451
Entamoeba histolytica	hypothetical protein	0.0181	0.1325	0.1318
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0181	0.1325	0.0997
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0181	0.1325	0.1318
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0713	0.7258	0.7134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0713	0.7258	0.7134
Entamoeba histolytica	protein kinase, putative	0.0101	0.0434	0.0427
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0517	0.5078	0.4855
Loa Loa (eye worm)	phosphatidylinositol 3	0.0958	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0453	0.4361	0.4105
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0762	0.7811	0.7712
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0063	0.0008	0.5
Giardia lamblia	GTOR	0.0958	1	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0958	1	1
Loa Loa (eye worm)	hypothetical protein	0.0195	0.1481	0.1159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0958	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0958	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0321	0.2889	0.2566
Schistosoma mansoni	hypothetical protein	0.014	0.0866	0.0794
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0063	0.0008	0.0008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0818	0.8436	0.8365
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0181	0.1325	0.1325

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 190 nM	Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay	ChEMBL.	22503460

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: CHEMBL2024615

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 1635433