Detailed information for compound 1458801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.121 | Formula: C25H31ClN4O4S2
  • H donors: 0 H acceptors: 4 LogP: 4.39 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCCN(C(=O)c1ccc(cc1)S(=O)(=O)N1CC(C)OC(C1)C)c1sc2c(n1)c(Cl)ccc2)C
  • InChi: 1S/C25H31ClN4O4S2/c1-17-15-29(16-18(2)34-17)36(32,33)20-11-9-19(10-12-20)24(31)30(14-6-13-28(3)4)25-27-23-21(26)7-5-8-22(23)35-25/h5,7-12,17-18H,6,13-16H2,1-4H3
  • InChiKey: RVLKYJWQBMWNFF-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
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.022 0.3482 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0535 0.0517
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0172 0.0152
Echinococcus granulosus carbonic anhydrase 0.0334 0.535 0.535
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0214 0.3373 0.042
Schistosoma mansoni malate dehydrogenase 0.0449 0.7241 0.7241
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0035 0.0035
Toxoplasma gondii hypothetical protein 0.0334 0.535 0.7
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0172 0.0172
Schistosoma mansoni malate dehydrogenase 0.022 0.3482 0.3482
Schistosoma mansoni smad1 5 8 and 0.001 0.002 0.002
Echinococcus granulosus carbonic anhydrase 0.0334 0.535 0.535
Trypanosoma brucei glycosomal malate dehydrogenase 0.0214 0.3373 0.042
Toxoplasma gondii malate dehydrogenase MDH 0.0449 0.7241 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0172 0.0152
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Echinococcus granulosus smad 0.001 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0334 0.535 0.5341
Loa Loa (eye worm) carbonic anhydrase 3 0.0616 1 1
Entamoeba histolytica malate dehydrogenase, putative 0.0449 0.7241 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.022 0.3482 0.0578
Loa Loa (eye worm) hypothetical protein 0.0334 0.535 0.5341
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Plasmodium vivax lactate dehydrogenase 0.0449 0.7241 1
Echinococcus granulosus carbonic anhydrase 0.0334 0.535 0.535
Chlamydia trachomatis malate dehydrogenase 0.022 0.3482 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0172 0.0172
Echinococcus multilocularis lactate dehydrogenase a 0.0449 0.7241 0.7241
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.022 0.3482 0.3482
Trypanosoma cruzi malate dehydrogenase, putative 0.0214 0.3373 0.042
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.002 0.002
Giardia lamblia Malate dehydrogenase 0.022 0.3482 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.002 0.002
Echinococcus granulosus lactate dehydrogenase a 0.0449 0.7241 0.7241
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0172 0.0172
Loa Loa (eye worm) malate dehydrogenase 0.022 0.3482 0.3469
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.223 0.2215
Echinococcus granulosus Smad4 0.001 0.002 0.002
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0449 0.7241 0.7241
Schistosoma mansoni smad 0.001 0.002 0.002
Schistosoma mansoni carbonic anhydrase-related 0.0334 0.535 0.535
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0616 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.022 0.3482 0.3469
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0172 0.0172
Schistosoma mansoni carbonic anhydrase-related 0.0334 0.535 0.535
Echinococcus granulosus lactate dehydrogenase protein 0.0449 0.7241 0.7241
Onchocerca volvulus 0.0035 0.0429 0.5
Echinococcus multilocularis carbonic anhydrase 0.0334 0.535 0.535
Toxoplasma gondii lactate dehydrogenase LDH1 0.0449 0.7241 1
Loa Loa (eye worm) malate dehydrogenase 0.0214 0.3373 0.336
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.022 0.3482 1
Loa Loa (eye worm) hypothetical protein 0.0449 0.7241 0.7236
Echinococcus granulosus malate dehydrogenase 0.0214 0.3373 0.3373
Schistosoma mansoni L-lactate dehydrogenase 0.0196 0.3083 0.3083
Schistosoma mansoni hypothetical protein 0.0019 0.0172 0.0172
Toxoplasma gondii lactate dehydrogenase LDH2 0.0449 0.7241 1
Leishmania major glycosomal malate dehydrogenase 0.0214 0.3373 0.042
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0449 0.7241 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.223 0.2215
Leishmania major mitochondrial malate dehydrogenase 0.0214 0.3373 0.042
Echinococcus multilocularis GPCR, family 2 0.0019 0.0172 0.0172
Schistosoma mansoni L-lactate dehydrogenase 0.0449 0.7241 0.7241
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0035 0.0015
Plasmodium falciparum carbonic anhydrase 0.0334 0.535 0.5454
Schistosoma mansoni hypothetical protein 0.0019 0.0172 0.0172
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1069 0.1069
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.002 0.002
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0334 0.535 0.5341
Echinococcus multilocularis smad 0.001 0.002 0.002
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0616 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0429 0.041
Trypanosoma brucei carbonic anhydrase-like protein 0.0616 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0535 0.0535
Schistosoma mansoni cpg binding protein 0.0035 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0019 0.0172 0.0152
Loa Loa (eye worm) hypothetical protein 0.0334 0.535 0.5341
Echinococcus granulosus carbonic anhydrase II 0.0616 1 1
Leishmania major carbonic anhydrase-like protein 0.0616 1 1
Schistosoma mansoni malate dehydrogenase 0.0214 0.3373 0.3373
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0214 0.3373 0.042
Schistosoma mansoni cpg binding protein 0.0037 0.0461 0.0461
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.002 0.002
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.022 0.3482 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.002 0.002
Echinococcus multilocularis lactate dehydrogenase a 0.0449 0.7241 0.7241
Echinococcus multilocularis cpg binding protein 0.0037 0.0461 0.0461
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0035 0.0035
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.022 0.3482 0.0578
Echinococcus granulosus cytosolic malate dehydrogenase 0.022 0.3482 0.3482
Trichomonas vaginalis malate dehydrogenase, putative 0.0196 0.3083 0.8054
Plasmodium vivax malate dehydrogenase, putative 0.0449 0.7241 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0616 1 1
Echinococcus multilocularis carbonic anhydrase 0.0334 0.535 0.535
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0172 0.0152
Schistosoma mansoni carbonic anhydrase-related 0.0334 0.535 0.535
Mycobacterium ulcerans malate dehydrogenase 0.022 0.3482 0.5
Echinococcus multilocularis malate dehydrogenase 0.0214 0.3373 0.3373
Echinococcus multilocularis cytosolic malate dehydrogenase 0.022 0.3482 0.3482
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0334 0.535 0.5341
Echinococcus granulosus lactate dehydrogenase a 0.0449 0.7241 0.7241
Echinococcus multilocularis L lactate dehydrogenase 0.0253 0.4017 0.4017
Echinococcus granulosus GPCR family 2 0.0019 0.0172 0.0172
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.7986 0.7986
Echinococcus granulosus L lactate dehydrogenase B chain 0.0449 0.7241 0.7241
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0616 1 1
Leishmania major malate dehydrogenase, putative 0.0449 0.7241 0.6012
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0214 0.3373 0.042
Schistosoma mansoni Smad4 0.001 0.002 0.002
Schistosoma mansoni smad1 5 8 and 0.001 0.002 0.002
Leishmania major cytosolic malate dehydrogenase 0.022 0.3482 0.0578
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0616 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0849 0.0831
Brugia malayi MH2 domain containing protein 0.0144 0.223 0.2215
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0429 0.041
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0214 0.3373 0.042
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0172 0.0172
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0535 0.0517
Echinococcus granulosus malate dehydrogenase 0.0214 0.3373 0.3373
Echinococcus multilocularis Smad4 0.001 0.002 0.002
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Echinococcus granulosus L lactate dehydrogenase 0.0253 0.4017 0.4017
Echinococcus multilocularis carbonic anhydrase 0.0334 0.535 0.535
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0334 0.535 0.5341
Trichomonas vaginalis malate dehydrogenase, putative 0.012 0.1829 0.1946
Schistosoma mansoni smad1 5 8 and 0.001 0.002 0.002
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0214 0.3373 0.336
Brugia malayi lactate dehydrogenase. 0.0449 0.7241 0.7236
Leishmania major malate dehydrogenase 0.0214 0.3373 0.042
Schistosoma mansoni hypothetical protein 0.0334 0.535 0.535
Echinococcus multilocularis lactate dehydrogenase a 0.0449 0.7241 0.7241
Schistosoma mansoni hypothetical protein 0.0019 0.0172 0.0172
Trypanosoma brucei cytosolic malate dehydrogenase 0.022 0.3482 0.0578
Loa Loa (eye worm) hypothetical protein 0.006 0.0849 0.0831
Echinococcus granulosus cytosolic malate dehydrogenase 0.022 0.3482 0.3482
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0616 1 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.022 0.3482 0.5
Schistosoma mansoni carbonic anhydrase 0.0334 0.535 0.535
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0033 0.0013
Schistosoma mansoni malate dehydrogenase 0.022 0.3482 0.3482
Echinococcus granulosus dnaJ subfamily B 0.0494 0.7986 0.7986
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0849 0.0831
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0334 0.535 0.5341
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.022 0.3482 1
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0449 0.7241 0.7241
Schistosoma mansoni hypothetical protein 0.0494 0.7986 0.7986
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0334 0.535 0.5341
Echinococcus granulosus cpg binding protein 0.0037 0.0461 0.0461
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0334 0.535 0.5341
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Echinococcus multilocularis carbonic anhydrase II 0.0616 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.0461 0.0461
Plasmodium falciparum malate dehydrogenase 0.0449 0.7241 1
Trichomonas vaginalis malate dehydrogenase, putative 0.022 0.3482 1
Plasmodium falciparum L-lactate dehydrogenase 0.0449 0.7241 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.022 0.3482 1
Echinococcus multilocularis malate dehydrogenase 0.0214 0.3373 0.3373
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0849 0.0831

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.