TDR Targets

Basic information

Technical information

TDR Targets ID: 105103
Name: 1'-methyl-2-[[5-(trifluoromethyl)-1,3-benzoth iazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyr rolidine]-1,2',3,5'-tetrone
MW: 473.424 | Formula: C22H14F3N3O4S
H donors: 0 H acceptors: 5 LogP: 2.75 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CC2(C(=O)N1C)C(=O)N(Cc1sc3c(n1)cc(cc3)C(F)(F)F)C(=O)c1c2cccc1
InChi: 1S/C22H14F3N3O4S/c1-27-17(29)9-21(19(27)31)13-5-3-2-4-12(13)18(30)28(20(21)32)10-16-26-14-8-11(22(23,24)25)6-7-15(14)33-16/h2-8H,9-10H2,1H3
InChiKey: FXTSRBIQKRUXQQ-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

1'-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-diquinone

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis	protein patched	0.0061	0.228	0.228
Brugia malayi	CHE-14 protein	0.0061	0.228	0.228
Onchocerca volvulus		0.0038	0.0289	0.5
Entamoeba histolytica	aldose reductase, putative	0.0038	0.0289	1
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0147	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.0289	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0147	1	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0147	1	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0061	0.228	0.228
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0147	1	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0147	1	1
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0147	1	1
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0147	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase	0.0038	0.0289	0.0289
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.228	0.7254
Mycobacterium tuberculosis	Probable oxidoreductase	0.0038	0.0289	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0061	0.228	0.228
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0069	0.3034	1
Echinococcus multilocularis	aldo keto reductase	0.0038	0.0289	0.0289
Entamoeba histolytica	aldose reductase, putative	0.0038	0.0289	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0289	0.0289
Echinococcus multilocularis	protein dispatched 1	0.0061	0.228	0.228
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.0289	0.0289
Onchocerca volvulus		0.0038	0.0289	0.5
Echinococcus granulosus	hypothetical protein	0.0038	0.0289	0.0289
Echinococcus granulosus	sterol regulatory element binding protein	0.0061	0.228	0.228
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0038	0.0289	0.5
Onchocerca volvulus		0.0038	0.0289	0.5
Toxoplasma gondii	aldose reductase, putative	0.0038	0.0289	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Onchocerca volvulus		0.0038	0.0289	0.5
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0147	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase	0.0038	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0069	0.3034	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0061	0.228	0.205
Entamoeba histolytica	aldose reductase, putative	0.0038	0.0289	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0289	0.0289
Schistosoma mansoni	pol-related	0.0038	0.0289	0.0289
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0069	0.3034	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Schistosoma mansoni	patched 1	0.0061	0.228	0.228
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0069	0.3034	1
Schistosoma mansoni	aldo-keto reductase	0.0038	0.0289	0.0289
Echinococcus granulosus	Protein patched homolog 1	0.0061	0.228	0.228
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0289	0.0289
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0061	0.228	0.205
Echinococcus multilocularis	sterol regulatory element binding protein	0.0061	0.228	0.228
Onchocerca volvulus		0.0038	0.0289	0.5
Echinococcus multilocularis	aldo keto reductase	0.0038	0.0289	0.0289
Echinococcus granulosus	Niemann Pick C1 protein	0.0061	0.228	0.228
Schistosoma mansoni	aldo-keto reductase	0.0038	0.0289	0.0289
Onchocerca volvulus		0.0038	0.0289	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase	0.0038	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0147	1	1
Echinococcus multilocularis	aldo keto reductase	0.0038	0.0289	0.0289
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0289	0.0289
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0289	0.0289
Echinococcus granulosus	aldo keto reductase	0.0038	0.0289	0.0289

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	%	Inhibition of aldose reductase activity in partially purified bovine lens preparation at 10e-5 M	ChEMBL.	8027987
Inhibition (binding)	NA 0 %	Inhibition of aldose reductase activity in partially purified bovine lens preparation at 10e-5 M	ChEMBL.	8027987
Inhibition (functional)	= 82 %	Tested for in vivo inhibition of galactitol accumulation in the sciatic nerve of galactose-fed rats at the dose of 9.5 (mg/kg/day)	ChEMBL.	8027987

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: CHEMBL65171
PubChem: 10434985

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 105103