TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.178 | Formula: C25H26N4O2S
H donors: 1 H acceptors: 3 LogP: 4.98 Rotable bonds: 9
Rule of 5 violations (Lipinski): 0
SMILES: CC[C@H](n1c(SCc2ccc(cc2)C)nc2c1cncc2)C(=O)Nc1ccccc1OC
InChi: InChI=1S/C25H26N4O2S/c1-4-21(24(30)27-20-7-5-6-8-23(20)31-3)29-22-15-26-14-13-19(22)28-25(29)32-16-18-11-9-17(2)10-12-18/h5-15,21H,4,16H2,1-3H3,(H,27,30)/t21-/m0/s1
InChiKey: QZOZEDPIMJZOOE-NRFANRHFSA-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

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
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0018	0.2763	0.2803
Mycobacterium ulcerans	thioredoxin TrxB1	0.0009	0.0846	0.3064
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0018	0.2763	1
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0018	0.2763	0.2803
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0051	0.9855	1
Trichomonas vaginalis	mercuric reductase, putative	0.0018	0.2763	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0018	0.2763	0.2763
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0018	0.2763	0.2803
Plasmodium vivax	glutathione reductase, putative	0.0051	0.9855	1
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0846	0.3064
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0018	0.2763	0.2803
Trichomonas vaginalis	thioredoxin f-type, putative	0.0009	0.0846	0.3064
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0018	0.2763	1
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Chlamydia trachomatis	thioredoxin	0.0009	0.0846	0.3064
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0846	0.3064
Trypanosoma cruzi	trypanothione reductase, putative	0.0018	0.2763	0.2803
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0013	0.1764	0.179
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0018	0.2763	1
Plasmodium falciparum	glutathione reductase	0.0051	0.9855	1
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0018	0.2763	0.2803
Entamoeba histolytica	thioredoxin, putative	0.0009	0.0846	1
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Toxoplasma gondii	NADPH-glutathione reductase	0.0018	0.2763	0.2803
Brugia malayi	glutathione reductase	0.0051	0.9855	1
Leishmania major	trypanothione reductase	0.0051	0.9855	1
Echinococcus multilocularis	thioredoxin	0.0009	0.0846	0.0846
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.0009	0.0846	0.3064
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0018	0.2763	0.2803
Echinococcus granulosus	thioredoxin 2	0.0009	0.0846	0.0846
Toxoplasma gondii	thioredoxin, putative	0.0009	0.0846	0.0859
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0013	0.1764	0.179
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0018	0.2763	0.2803
Trypanosoma brucei	trypanothione reductase	0.0051	0.9855	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0018	0.2763	0.2763
Echinococcus multilocularis	thioredoxin 1	0.0009	0.0846	0.0846
Toxoplasma gondii	thioredoxin reductase	0.0051	0.9855	1
Treponema pallidum	thioredoxin (trx)	0.0009	0.0846	0.3064
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0018	0.2763	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0018	0.2763	0.2803
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0018	0.2763	0.2763
Plasmodium falciparum	thioredoxin reductase	0.0018	0.2763	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0018	0.2763	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0018	0.2763	0.2803
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0018	0.2763	0.2803
Schistosoma mansoni	thioredoxin	0.0009	0.0846	0.0846
Trypanosoma cruzi	trypanothione reductase, putative	0.0051	0.9855	1
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.0009	0.0846	0.3064
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0846	0.3064
Loa Loa (eye worm)	thioredoxin reductase	0.0051	0.9855	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0018	0.2763	0.2803
Plasmodium falciparum	thioredoxin reductase	0.0051	0.9855	1
Trypanosoma cruzi	thioredoxin, putative	0.0009	0.0846	0.0859
Treponema pallidum	NADH oxidase	0.0018	0.2763	1
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Plasmodium vivax	thioredoxin 1, putative	0.0009	0.0846	0.0859
Mycobacterium tuberculosis	Probable oxidoreductase	0.0018	0.2763	0.2803
Leishmania major	thioredoxin, putative	0.0009	0.0846	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0846	0.0859
Plasmodium falciparum	glutathione reductase	0.0018	0.2763	0.2803
Schistosoma mansoni	thioredoxin 2	0.0009	0.0846	0.0846
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0018	0.2763	0.2803
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0018	0.2763	0.2803
Mycobacterium tuberculosis	Thioredoxin TrxC (TRX) (MPT46)	0.0009	0.0846	0.0859
Mycobacterium ulcerans	thioredoxin TrxC	0.0009	0.0846	0.3064
Echinococcus granulosus	thioredoxin 1	0.0009	0.0846	0.0846
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0018	0.2763	0.2803
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0018	0.2763	0.2803
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Entamoeba histolytica	thioredoxin, putative	0.0009	0.0846	1
Mycobacterium leprae	THIOREDOXIN TRXC (TRX) (MPT46)	0.0005	0.0004	0.0013
Echinococcus granulosus	thioredoxin mitochondrial	0.0009	0.0846	0.0846
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Trichomonas vaginalis	thioredoxin f-type, putative	0.0009	0.0846	0.3064
Trichomonas vaginalis	thioredoxin f-type, putative	0.0009	0.0846	0.3064
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0018	0.2763	0.2803
Brugia malayi	thioredoxin	0.0009	0.0846	0.0859
Entamoeba histolytica	thioredoxin, putative	0.0009	0.0846	1
Mycobacterium ulcerans	thioredoxin TrxB1	0.0009	0.0846	0.3064
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0018	0.2763	0.2803
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0018	0.2763	0.2803
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0018	0.2763	1
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0018	0.2763	0.2803
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0018	0.2763	0.2803
Trichomonas vaginalis	glutathione reductase, putative	0.0018	0.2763	1
Plasmodium falciparum	thioredoxin 1	0.0009	0.0846	0.0859
Echinococcus multilocularis	thioredoxin 2	0.0009	0.0846	0.0846
Onchocerca volvulus		0.0005	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0051	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0018	0.2763	1
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.0009	0.0846	0.3064
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0018	0.2763	0.2803
Trypanosoma brucei	thioredoxin	0.0009	0.0846	0.0859
Wolbachia endosymbiont of Brugia malayi	thioredoxin	0.0009	0.0846	0.3064
Echinococcus granulosus	Thioredoxin fold	0.0009	0.0846	0.0846
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0018	0.2763	0.2803
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0846	0.3064
Echinococcus multilocularis	thioredoxin, mitochondrial	0.0009	0.0846	0.0846
Trypanosoma cruzi	thioredoxin, putative	0.0009	0.0846	0.0859
Echinococcus granulosus	thioredoxin	0.0009	0.0846	0.0846
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0018	0.2763	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0018	0.2763	0.2803
Plasmodium vivax	thioredoxin reductase, putative	0.0051	0.9855	1
Loa Loa (eye worm)	glutathione reductase	0.0051	0.9855	1
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0018	0.2763	0.2803
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0018	0.2763	1
Trichomonas vaginalis	thioredoxin, putative	0.0009	0.0846	0.3064
Brugia malayi	Thioredoxin reductase	0.0051	0.9855	1
Toxoplasma gondii	thioredoxin-like protein TLP1	0.0009	0.0846	0.0859
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.0009	0.0846	0.3064
Mycobacterium tuberculosis	Probable thioredoxin TrxB1	0.0009	0.0846	0.0859
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0846	0.3064

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 43 %	Inhibition of TSPO in mouse HT22 cells assessed as protection against amyloid beta (1 to 42)-induced mitochondrial membrane potential loss by measuring recovery of mitochondrial membrane potential at 5 uM preincubated for 10 mins followed by amyloid beta (1 to 42) addition measured every 1 hr for 3 hrs by JC1 staining based fluorescence assay relative to control	LITERATURE.	27855359

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: CHEMBL3959147

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 2235666