Detailed information for compound 798542

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.501 | Formula: C22H23N3O3S
  • H donors: 1 H acceptors: 4 LogP: 3.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)NC(=O)C1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2
  • InChi: 1S/C22H23N3O3S/c1-16-7-9-19(10-8-16)24-22(26)18-11-14-25(15-12-18)29(27,28)20-6-2-4-17-5-3-13-23-21(17)20/h2-10,13,18H,11-12,14-15H2,1H3,(H,24,26)
  • InChiKey: XMEVMZZJSFYYHW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Brugia malayi TAR-binding protein 0.0063 0.1807 0.239
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1933 0.1933
Brugia malayi hypothetical protein 0.0036 0.086 0.1137
Giardia lamblia NADH oxidase lateral transfer candidate 0.0032 0.074 0.5
Echinococcus granulosus tar DNA binding protein 0.0063 0.1807 0.297
Mycobacterium tuberculosis Probable reductase 0.0213 0.7029 0.8837
Echinococcus multilocularis thioredoxin glutathione reductase 0.0094 0.2884 0.4739
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0032 0.074 0.1217
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0032 0.074 0.1217
Entamoeba histolytica hypothetical protein 0.0036 0.086 0.5
Toxoplasma gondii thioredoxin reductase 0.0094 0.2865 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0032 0.074 0.0979
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1807 0.297
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1933 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0237 0.7856 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0213 0.7029 0.8837
Plasmodium falciparum glutathione reductase 0.0094 0.2865 1
Entamoeba histolytica hypothetical protein 0.0036 0.086 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0094 0.2865 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0754 0.1239
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1807 0.239
Brugia malayi Thioredoxin reductase 0.0094 0.2865 0.3788
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0754 0.1239
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0754 0.0754
Plasmodium vivax glutathione reductase, putative 0.0094 0.2865 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.1933 0.5614
Onchocerca volvulus 0.0033 0.0754 0.0871
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0754 0.1239
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.7563 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0237 0.7856 1
Echinococcus multilocularis geminin 0.0186 0.6086 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1807 0.1807
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0754 0.0064
Plasmodium vivax SET domain protein, putative 0.0033 0.0754 0.0064
Brugia malayi Pre-SET motif family protein 0.0033 0.0754 0.0997
Entamoeba histolytica hypothetical protein 0.0036 0.086 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0754 0.0754
Schistosoma mansoni hypothetical protein 0.0186 0.6086 0.6086
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.1933 0.1676
Mycobacterium tuberculosis Probable dehydrogenase 0.0213 0.7029 0.8837
Brugia malayi RNA binding protein 0.0063 0.1807 0.239
Loa Loa (eye worm) RNA binding protein 0.0063 0.1807 0.239
Entamoeba histolytica hypothetical protein 0.0036 0.086 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1807 0.1807
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.086 0.1413
Plasmodium falciparum thioredoxin reductase 0.0094 0.2865 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0213 0.7029 0.8837
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0754 0.0754
Trypanosoma brucei trypanothione reductase 0.0094 0.2865 1
Echinococcus granulosus geminin 0.0186 0.6086 1
Brugia malayi glutathione reductase 0.0094 0.2865 0.3788
Echinococcus granulosus thioredoxin glutathione reductase 0.0094 0.2884 0.4739
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0094 0.2865 0.2985
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0213 0.7029 0.8837
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1933 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0032 0.074 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0754 0.0754
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1807 0.1807
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1807 0.1807
Brugia malayi MH2 domain containing protein 0.0131 0.4174 0.5519
Schistosoma mansoni hypothetical protein 0.0036 0.086 0.086
Loa Loa (eye worm) glutathione reductase 0.0094 0.2865 0.3788
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.4174 0.5519
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.1933 1
Treponema pallidum NADH oxidase 0.0032 0.074 0.5
Brugia malayi Pre-SET motif family protein 0.0229 0.7563 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1807 0.239
Plasmodium vivax thioredoxin reductase, putative 0.0094 0.2865 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0712 0.117
Leishmania major trypanothione reductase 0.0094 0.2865 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0024 0.0441 0.0584
Loa Loa (eye worm) thioredoxin reductase 0.0094 0.2865 0.3788
Loa Loa (eye worm) hypothetical protein 0.0033 0.0754 0.0997
Onchocerca volvulus 0.026 0.8661 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.086 0.1413
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1807 0.1807
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0237 0.7856 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0032 0.074 0.074
Trichomonas vaginalis set domain proteins, putative 0.026 0.8661 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0237 0.7856 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.4174 0.5519
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1807 0.239
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.1933 0.1933
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.1933 0.3176
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.074 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.086 0.086
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0024 0.0441 0.0584
Schistosoma mansoni hypothetical protein 0.0186 0.6086 0.6086
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0213 0.7029 0.8837
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.1933 0.3176
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.074 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.1933 0.5614

Activities

No activities found for this compound.

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.