Detailed information for compound 1830269

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 872.448 | Formula: C46H58ClN7O8
  • H donors: 4 H acceptors: 6 LogP: 6.9 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)Cl)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
  • InChi: 1S/C46H58ClN7O8/c1-27(2)39(50-45(59)61-5)43(57)52-25-7-9-37(52)41(55)48-32-17-11-29(12-18-32)35-23-24-36(54(35)34-21-15-31(47)16-22-34)30-13-19-33(20-14-30)49-42(56)38-10-8-26-53(38)44(58)40(28(3)4)51-46(60)62-6/h11-22,27-28,35-40H,7-10,23-26H2,1-6H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t35-,36-,37-,38-,39-,40-/m0/s1
  • InChiKey: RKWYRKNEVTUPGK-UNHORJANSA-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
Schistosoma mansoni peroxidasin 0.0081 0.0463 0.0463
Echinococcus multilocularis caspase 8 0.004 0.0197 0.0197
Echinococcus multilocularis muscleblind protein 0.0133 0.0803 0.0803
Schistosoma mansoni caspase-7 (C14 family) 0.0076 0.0434 0.0434
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.004 0.0197 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0789 0.5032 0.5032
Trypanosoma cruzi metacaspase 5, putative 0.004 0.0197 0.0043
Echinococcus multilocularis ubiquitin specific protease 41 0.0033 0.0155 0.0155
Schistosoma mansoni aldehyde dehydrogenase 0.0054 0.0292 0.0292
Loa Loa (eye worm) carbonic anhydrase 3 0.1558 1 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0197 1
Trypanosoma brucei metacaspase 5, putative 0.004 0.0197 0.0043
Onchocerca volvulus 0.0037 0.0179 0.3872
Echinococcus granulosus carbonic anhydrase 0.0789 0.5032 0.5032
Onchocerca volvulus Dual oxidase homolog 0.0081 0.0463 1
Brugia malayi Blistered cuticle protein 3 0.0081 0.0463 0.0463
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0054 0.0292 0.5
Entamoeba histolytica protein kinase, putative 0.0552 0.3502 1
Echinococcus granulosus caspase 8 0.004 0.0197 0.0197
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.004 0.0197 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0033 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.004 0.0197 0.0197
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0054 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Schistosoma mansoni hypothetical protein 0.0037 0.0179 0.0179
Loa Loa (eye worm) blistered cuticle protein 3 0.0081 0.0463 0.0463
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.004 0.0197 1
Brugia malayi Cell death protein 3 precursor 0.0076 0.0434 0.0434
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0789 0.5032 0.5032
Echinococcus multilocularis carbonic anhydrase 0.0789 0.5032 0.5032
Echinococcus granulosus caspase 2 0.0076 0.0434 0.0434
Trypanosoma cruzi metacaspase, putative 0.004 0.0197 0.0043
Schistosoma mansoni carbonic anhydrase 0.0789 0.5032 0.5032
Onchocerca volvulus Peroxidasin homolog 0.0081 0.0463 1
Onchocerca volvulus Cell death protein 3 homolog 0.0076 0.0434 0.938
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0789 0.5032 0.5032
Brugia malayi Animal haem peroxidase family protein 0.0081 0.0463 0.0463
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Brugia malayi hypothetical protein 0.0037 0.0179 0.0179
Onchocerca volvulus Peroxidasin homolog 0.0081 0.0463 1
Echinococcus multilocularis carbonic anhydrase 0.0789 0.5032 0.5032
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.0292 0.5
Toxoplasma gondii hypothetical protein 0.0789 0.5032 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0197 1
Schistosoma mansoni caspase-3 (C14 family) 0.0105 0.0616 0.0616
Trypanosoma cruzi metacaspase 5, putative 0.004 0.0197 0.0043
Entamoeba histolytica protein kinase, putative 0.0552 0.3502 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0033 0.0155 0.0155
Brugia malayi Animal haem peroxidase family protein 0.0081 0.0463 0.0463
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.004 0.0197 0.0197
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0054 0.0292 0.0139
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Trypanosoma cruzi metacaspase, putative 0.004 0.0197 0.0043
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0197 1
Loa Loa (eye worm) animal heme peroxidase 0.0081 0.0463 0.0463
Plasmodium vivax metacaspase 1, putative 0.004 0.0197 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0551 0.3501 0.3501
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Echinococcus granulosus apoptotic protease activating factor 1 0.0037 0.0179 0.0179
Brugia malayi Animal haem peroxidase family protein 0.0081 0.0463 0.0463
Onchocerca volvulus Chorion peroxidase homolog 0.0081 0.0463 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.0292 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0179 0.0179
Schistosoma mansoni caspase-7 (C14 family) 0.0105 0.0616 0.0616
Trypanosoma brucei carbonic anhydrase-like protein 0.1558 1 1
Echinococcus granulosus caspase 3 0.0065 0.0361 0.0361
Echinococcus multilocularis caspase 3 0.0065 0.0361 0.0361
Schistosoma mansoni hypothetical protein 0.0789 0.5032 0.5032
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0105 0.0616 0.0616
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.0292 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.004 0.0197 1
Brugia malayi Peroxidasin 0.0081 0.0463 0.0463
Echinococcus multilocularis apoptotic protease activating factor 1 0.0037 0.0179 0.0179
Echinococcus multilocularis carbonic anhydrase 0.0789 0.5032 0.5032
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.004 0.0197 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0033 0.0155 0.0155
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1558 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.004 0.0197 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.004 0.0197 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Onchocerca volvulus Peroxidase homolog 0.0081 0.0463 1
Onchocerca volvulus 0.0081 0.0463 1
Onchocerca volvulus Peroxidase homolog 0.0081 0.0463 1
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.004 0.0197 0.0197
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0033 0.0155 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0789 0.5032 0.5032
Loa Loa (eye worm) hypothetical protein 0.0133 0.0803 0.0803
Loa Loa (eye worm) hypothetical protein 0.0789 0.5032 0.5032
Loa Loa (eye worm) animal heme peroxidase 0.0081 0.0463 0.0463
Echinococcus multilocularis caspase 0.0105 0.0616 0.0616
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Echinococcus multilocularis muscleblind protein 1 0.0133 0.0803 0.0803
Plasmodium vivax hypothetical protein, conserved 0.004 0.0197 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0789 0.5032 0.5032
Loa Loa (eye worm) hypothetical protein 0.0789 0.5032 0.5032
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0551 0.3501 0.3501
Leishmania major carbonic anhydrase-like protein 0.1558 1 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0033 0.0155 0.0155
Loa Loa (eye worm) animal heme peroxidase 0.0081 0.0463 0.0463
Echinococcus granulosus peroxidasin 0.0081 0.0463 0.0463
Trypanosoma brucei Metacaspase-4 0.004 0.0197 0.0043
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0789 0.5032 0.5032
Trypanosoma brucei metacaspase MCA3 0.004 0.0197 0.0043
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Echinococcus multilocularis caspase 2 0.0076 0.0434 0.0434
Brugia malayi Muscleblind-like protein 0.0133 0.0803 0.0803
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0197 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0033 0.0155 0.0155
Leishmania major metacaspase, putative 0.004 0.0197 0.0043
Echinococcus multilocularis peroxidasin 0.0081 0.0463 0.0463
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0552 0.3502 0.3502
Trypanosoma cruzi metacaspase, putative 0.004 0.0197 0.0043
Schistosoma mansoni aldehyde dehydrogenase 0.0054 0.0292 0.0292
Trypanosoma brucei metacaspase 0.004 0.0197 0.0043
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0033 0.0155 0.0155
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1558 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0081 0.0463 0.0463
Echinococcus multilocularis carbonic anhydrase II 0.1558 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1558 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0789 0.5032 0.5032
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1558 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0054 0.0292 0.0197
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0197 1
Trypanosoma brucei metacaspase MCA2 0.004 0.0197 0.0043
Onchocerca volvulus 0.0081 0.0463 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0054 0.0292 0.0292
Brugia malayi Animal haem peroxidase family protein 0.0081 0.0463 0.0463
Echinococcus granulosus muscleblind protein 0.0133 0.0803 0.0803
Schistosoma mansoni serine/threonine protein kinase 0.0552 0.3502 0.3502
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1558 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.0803 0.0803
Schistosoma mansoni peroxidasin 0.0081 0.0463 0.0463
Echinococcus granulosus carbonic anhydrase 0.0789 0.5032 0.5032
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0552 0.3502 0.3502
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1558 1 1
Brugia malayi hypothetical protein 0.0081 0.0463 0.0463
Schistosoma mansoni carbonic anhydrase-related 0.0789 0.5032 0.5032
Echinococcus granulosus ubiquitin specific protease 41 0.0033 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.0081 0.0463 0.0463
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0197 1
Onchocerca volvulus 0.0081 0.0463 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0105 0.0616 0.0616
Loa Loa (eye worm) hypothetical protein 0.0789 0.5032 0.5032
Brugia malayi Animal haem peroxidase family protein 0.0081 0.0463 0.0463
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0033 0.0155 0.0155
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0789 0.5032 0.5032
Echinococcus granulosus carbonic anhydrase II 0.1558 1 1
Plasmodium falciparum carbonic anhydrase 0.0789 0.5032 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.004 0.0197 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0434 0.0434
Echinococcus granulosus carbonic anhydrase 0.0789 0.5032 0.5032
Loa Loa (eye worm) hypothetical protein 0.0033 0.0155 0.0155
Echinococcus granulosus caspase 0.0105 0.0616 0.0616
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.004 0.0197 1
Trypanosoma cruzi metacaspase, putative 0.004 0.0197 0.0043

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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