Detailed information for compound 810622

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.518 | Formula: C22H25N3O2S
  • H donors: 1 H acceptors: 3 LogP: 2.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)C1CCC=CC1
  • InChi: 1S/C22H25N3O2S/c1-15-20(12-24-21(26)17-8-10-28-14-17)19-7-9-25(13-18(19)11-23-15)22(27)16-5-3-2-4-6-16/h2-3,8,10-11,14,16H,4-7,9,12-13H2,1H3,(H,24,26)
  • InChiKey: YNKUTXDBHAUCIN-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis transfer RNA-Ile 0.1405 1 1
Entamoeba histolytica hypothetical protein 0.0315 0.1344 0.1317
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0587 0.3508 0.2815
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Schistosoma mansoni malate dehydrogenase 0.0587 0.3508 0.2923
Leishmania major glycosomal malate dehydrogenase 0.0267 0.0964 0.0514
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Loa Loa (eye worm) malate dehydrogenase 0.0273 0.1016 0.0203
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0273 0.1016 0.0057
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0315 0.1344 0.1317
Trichomonas vaginalis conserved hypothetical protein 0.0315 0.1344 1
Leishmania major malate dehydrogenase, putative 0.0587 0.3508 1
Leishmania major cytosolic malate dehydrogenase 0.0273 0.1016 0.0707
Trichomonas vaginalis conserved hypothetical protein 0.0315 0.1344 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0587 0.3508 0.5
Trypanosoma brucei cytosolic malate dehydrogenase 0.0273 0.1016 1
Echinococcus granulosus lactate dehydrogenase a 0.0587 0.3508 0.2815
Echinococcus multilocularis thymidine kinase 0.1405 1 1
Schistosoma mansoni malate dehydrogenase 0.0273 0.1016 0.0207
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0267 0.0964 0.7271
Echinococcus granulosus cytosolic malate dehydrogenase 0.0273 0.1016 0.0057
Leishmania major mitochondrial malate dehydrogenase 0.0267 0.0964 0.0514
Echinococcus granulosus L lactate dehydrogenase 0.0338 0.1527 0.0623
Plasmodium falciparum malate dehydrogenase 0.0587 0.3508 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Entamoeba histolytica hypothetical protein 0.0315 0.1344 0.1317
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Plasmodium falciparum L-lactate dehydrogenase 0.0587 0.3508 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0315 0.1344 0.1317
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0273 0.1016 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0267 0.0964 0.7271
Leishmania major malate dehydrogenase 0.0267 0.0964 0.0514
Trypanosoma brucei glycosomal malate dehydrogenase 0.0267 0.0964 0.7271
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Giardia lamblia Deoxynucleoside kinase 0.0315 0.1344 1
Entamoeba histolytica hypothetical protein 0.0315 0.1344 0.1317
Toxoplasma gondii malate dehydrogenase MDH 0.0587 0.3508 0.5
Entamoeba histolytica hypothetical protein 0.0315 0.1344 0.1317
Echinococcus granulosus cytosolic malate dehydrogenase 0.0273 0.1016 0.0057
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0273 0.1016 0.7557
Entamoeba histolytica hypothetical protein 0.0315 0.1344 0.1317
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0267 0.0964 0.7271
Entamoeba histolytica malate dehydrogenase, putative 0.0587 0.3508 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0587 0.3508 0.2815
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0315 0.1344 0.0565
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Trypanosoma cruzi malate dehydrogenase, putative 0.0267 0.0964 0.7271
Echinococcus multilocularis L lactate dehydrogenase 0.0338 0.1527 0.0623
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0267 0.0964 0.7271
Giardia lamblia Deoxyguanosine kinase/deoxyadenosine kinase subunit, putative 0.0315 0.1344 1
Brugia malayi Deoxynucleoside kinase family protein 0.0315 0.1344 0.1494
Echinococcus granulosus lactate dehydrogenase protein 0.0587 0.3508 0.2815
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0273 0.1016 0.7557
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0315 0.1344 0.1317
Loa Loa (eye worm) hypothetical protein 0.0587 0.3508 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0273 0.1016 0.7557
Trichomonas vaginalis conserved hypothetical protein 0.0315 0.1344 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Echinococcus multilocularis lactate dehydrogenase protein 0.0587 0.3508 0.2815
Schistosoma mansoni malate dehydrogenase 0.0267 0.0964 0.015
Entamoeba histolytica hypothetical protein 0.0315 0.1344 0.1317
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0273 0.1016 0.5
Entamoeba histolytica hypothetical protein 0.0315 0.1344 0.1317
Echinococcus granulosus thymidine kinase 0.1405 1 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0273 0.1016 0.0057
Echinococcus multilocularis lactate dehydrogenase a 0.0587 0.3508 0.2815
Echinococcus multilocularis thymidine kinase 0.1405 1 1
Schistosoma mansoni thymidine kinase 0.1405 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0273 0.1016 0.0203
Entamoeba histolytica hypothetical protein 0.0315 0.1344 0.1317
Giardia lamblia Hypothetical protein 0.0315 0.1344 1
Echinococcus multilocularis NADH ubiquinone oxidoreductase 42 kDa subunit 0.0315 0.1344 0.0421
Toxoplasma gondii lactate dehydrogenase LDH2 0.0587 0.3508 0.5
Echinococcus granulosus NADH ubiquinone oxidoreductase 42 kDa subunit 0.0315 0.1344 0.0421
Schistosoma mansoni L-lactate dehydrogenase 0.0587 0.3508 0.2923
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0273 0.1016 1
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.1405 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0273 0.1016 0.7557
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Giardia lamblia Hypothetical protein 0.0315 0.1344 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0273 0.1016 0.5
Chlamydia trachomatis malate dehydrogenase 0.0273 0.1016 0.5
Schistosoma mansoni malate dehydrogenase 0.0273 0.1016 0.0207
Trichomonas vaginalis conserved hypothetical protein 0.0315 0.1344 1
Echinococcus multilocularis lactate dehydrogenase a 0.0587 0.3508 0.2815
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Trichomonas vaginalis conserved hypothetical protein 0.0315 0.1344 1
Plasmodium vivax lactate dehydrogenase 0.0587 0.3508 1
Echinococcus multilocularis lactate dehydrogenase a 0.0587 0.3508 0.2815
Echinococcus granulosus lactate dehydrogenase a 0.0587 0.3508 0.2815
Loa Loa (eye worm) deoxynucleoside kinase 0.0315 0.1344 0.1494
Plasmodium vivax malate dehydrogenase, putative 0.0587 0.3508 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0273 0.1016 0.7557
Toxoplasma gondii lactate dehydrogenase LDH1 0.0587 0.3508 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0249 0.0826 0.6146
Brugia malayi lactate dehydrogenase. 0.0587 0.3508 1
Entamoeba histolytica hypothetical protein 0.0315 0.1344 0.1317
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0315 0.1344 0.1317
Mycobacterium ulcerans malate dehydrogenase 0.0273 0.1016 0.5

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.

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