Detailed information for compound 1644917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1186.22 | Formula: C53H75N11O20
  • H donors: 10 H acceptors: 17 LogP: -2.68 Rotable bonds: 38
    Rule of 5 violations (Lipinski): 4
  • SMILES: COc1ccc(cc1OC)/C=N/O[C@H]1CN([C@@H](C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CCC(=O)O)C)[C@H](O)C)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)CCC(=O)O
  • InChi: 1S/C53H75N11O20/c1-27(51(79)63-22-8-11-37(63)53(81)62-21-7-10-36(62)48(76)58-33(14-18-42(69)70)46(74)57-32(45(54)73)13-17-41(67)68)56-50(78)44(28(2)65)60-49(77)38-24-31(84-55-25-30-12-16-39(82-4)40(23-30)83-5)26-64(38)52(80)34(15-19-43(71)72)59-47(75)35-9-6-20-61(35)29(3)66/h12,16,23,25,27-28,31-38,44,65H,6-11,13-15,17-22,24,26H2,1-5H3,(H2,54,73)(H,56,78)(H,57,74)(H,58,76)(H,59,75)(H,60,77)(H,67,68)(H,69,70)(H,71,72)/b55-25+/t27-,28+,31+,32-,33-,34-,35-,36-,37-,38-,44-/m0/s1
  • InChiKey: MJZZLWSKBXDTGS-KAXZWBJDSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor susceptibility 101 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum ko:K01931 tumor suppressor protein 101 [EC:6.3.2.19], putative Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus multilocularis tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Entamoeba histolytica tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus granulosus tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum Tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
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
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0426 0.3226 0.3226
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0426 0.3226 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0426 0.3226 0.3226
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0426 0.3226 1
Leishmania major acetyl-CoA carboxylase, putative 0.1119 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0426 0.3226 0.5531
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0426 0.3226 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0152 0.0541 0.1676
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0191 0.0924 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0426 0.3226 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0152 0.0541 0.1676
Brugia malayi Carboxyl transferase domain containing protein 0.108 0.9617 0.5
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0152 0.0541 0.0541
Toxoplasma gondii pyruvate carboxylase 0.0426 0.3226 0.3226
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0426 0.3226 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0426 0.3226 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0191 0.0924 0.5
Leishmania major carboxylase, putative 0.0426 0.3226 0.3226
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0426 0.3226 0.3226
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0426 0.3226 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0152 0.0541 0.0927
Trypanosoma brucei acetyl-CoA carboxylase 0.1119 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0426 0.3226 0.3226
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0152 0.0541 0.1676
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0152 0.0541 0.0541
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0426 0.3226 0.5531
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0152 0.0541 0.0541
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0152 0.0541 0.1676
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0152 0.0541 0.0541
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.081 0.6976 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0152 0.0541 0.0927
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0426 0.3226 0.3226
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0426 0.3226 0.2839
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0152 0.0541 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0152 0.0541 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0152 0.0541 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase 0.0693 0.5832 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.081 0.6976 1
Trypanosoma brucei unspecified product 0.028 0.1798 0.1798
Mycobacterium ulcerans pyruvate carboxylase 0.0426 0.3226 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0152 0.0541 0.0927
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0152 0.0541 0.0541
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0426 0.3226 1
Schistosoma mansoni acetyl-CoA carboxylase 0.1119 1 1
Chlamydia trachomatis biotin carboxylase 0.0387 0.2843 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1119 1 1
Schistosoma mansoni pyruvate carboxylase 0.0426 0.3226 0.3226
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1119 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1119 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.108 0.9617 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 72 uM Inhibition of human Tsg101 binding to GST-tagged P6 protein by surface plasmon resonance method ChEMBL. 21643473
Ki (binding) = 8.7 uM Displacement of FITC-conjugated (S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carboxy-1-oxobutan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-4-(3,4-dimethoxybenzylideneaminooxy)pyrrolidin-1-yl)-5-oxopentanoic acid from human Tsg101 after 30 mins by Fluorescence anisotropy assay ChEMBL. 21643473

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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