Detailed information for compound 2235666

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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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

Obtained from network model

Ranking Plot


Putative Targets List


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

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

Bibliographic References

1 literature reference was collected for this gene.

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