Detailed information for compound 1903462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1059.26 | Formula: C52H78N14O10
  • H donors: 12 H acceptors: 8 LogP: 1.55 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N/N=C\1/CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O)O)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)C
  • InChi: 1S/C52H78N14O10/c1-7-29(4)40(47(72)75-6)63-44(69)34(16-12-23-58-49(55)56)59-43(68)33(15-11-22-57-48(53)54)60-45(70)35(25-28(2)3)61-46(71)36(26-30-13-9-8-10-14-30)62-50(73)65-64-32-19-20-52(74)38-27-31-17-18-37(67)41-39(31)51(52,42(32)76-41)21-24-66(38)5/h8-10,13-14,17-18,28-29,33-36,38,40,42,67,74H,7,11-12,15-16,19-27H2,1-6H3,(H,59,68)(H,60,70)(H,61,71)(H,63,69)(H4,53,54,57)(H4,55,56,58)(H2,62,65,73)/b64-32-/t29-,33-,34-,35-,36-,38+,40-,42-,51-,52+/m0/s1
  • InChiKey: SKDBBPPYNGKLQQ-PPUYVYQYSA-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 granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1518 0.1817
Loa Loa (eye worm) hypothetical protein 0.0109 0.4291 0.4918
Schistosoma mansoni carbonic anhydrase-related 0.0109 0.4291 0.5135
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0764 0.0914
Schistosoma mansoni carbonic anhydrase-related 0.0109 0.4291 0.5135
Echinococcus multilocularis carbonic anhydrase 0.0109 0.4291 0.5135
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0813 0.0973
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0083 0.3153 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0201 0.8356 0.9578
Plasmodium vivax SET domain protein, putative 0.003 0.0813 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1518 0.1817
Leishmania major carbonic anhydrase-like protein 0.0201 0.8356 0.5
Schistosoma mansoni hypothetical protein 0.0109 0.4291 0.5135
Schistosoma mansoni carbonic anhydrase-related 0.0109 0.4291 0.5135
Brugia malayi Pre-SET motif family protein 0.0209 0.8724 1
Echinococcus granulosus carbonic anhydrase II 0.0201 0.8356 1
Schistosoma mansoni carbonic anhydrase 0.0109 0.4291 0.5135
Brugia malayi Pre-SET motif family protein 0.003 0.0813 0.0932
Echinococcus granulosus acetylcholinesterase 0.0069 0.2518 0.3013
Echinococcus granulosus carbonic anhydrase 0.0109 0.4291 0.5135
Echinococcus multilocularis carboxylesterase 5A 0.0069 0.2518 0.3013
Echinococcus multilocularis acetylcholinesterase 0.0069 0.2518 0.3013
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0201 0.8356 1
Echinococcus granulosus acetylcholinesterase 0.0069 0.2518 0.3013
Echinococcus multilocularis acetylcholinesterase 0.0069 0.2518 0.3013
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0813 0.0973
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0201 0.8356 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0109 0.4291 0.4918
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0813 0.0973
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0069 0.2518 0.3013
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0813 0.0973
Brugia malayi Carboxylesterase family protein 0.0069 0.2518 0.2886
Loa Loa (eye worm) hypothetical protein 0.0109 0.4291 0.4918
Toxoplasma gondii hypothetical protein 0.0109 0.4291 1
Trichomonas vaginalis set domain proteins, putative 0.0238 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0201 0.8356 0.9578
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1518 0.1817
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1518 0.1817
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0083 0.3153 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0012 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1518 0.174
Echinococcus granulosus carbonic anhydrase 0.0109 0.4291 0.5135
Echinococcus granulosus carboxylesterase 5A 0.0069 0.2518 0.3013
Trypanosoma brucei carbonic anhydrase-like protein 0.0201 0.8356 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0813 0.0932
Mycobacterium ulcerans carboxylesterase, LipT 0.0012 0 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0813 0.0973
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1518 0.174
Loa Loa (eye worm) acetylcholinesterase 1 0.0069 0.2518 0.2886
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0109 0.4291 0.4918
Loa Loa (eye worm) hypothetical protein 0.0069 0.2518 0.2886
Loa Loa (eye worm) carboxylesterase 0.0069 0.2518 0.2886
Echinococcus multilocularis carbonic anhydrase 0.0109 0.4291 0.5135
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0813 0.0973
Echinococcus granulosus carbonic anhydrase 0.0109 0.4291 0.5135
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0201 0.8356 0.9578
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0109 0.4291 0.4918
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0012 0 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.8724 1
Echinococcus multilocularis carbonic anhydrase II 0.0201 0.8356 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.3153 0.3614
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1518 0.1817
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0201 0.8356 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0109 0.4291 0.4918
Plasmodium falciparum carbonic anhydrase 0.0109 0.4291 0.5
Brugia malayi Carboxylesterase family protein 0.0069 0.2518 0.2886
Mycobacterium tuberculosis Carboxylesterase LipT 0.0012 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1518 0.1817
Loa Loa (eye worm) hypothetical protein 0.0069 0.2518 0.2886
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0109 0.4291 0.4918
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0201 0.8356 0.9578
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0813 0.0973
Onchocerca volvulus 0.003 0.0813 0.0813
Echinococcus multilocularis carbonic anhydrase 0.0109 0.4291 0.5135
Loa Loa (eye worm) hypothetical protein 0.0109 0.4291 0.4918
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1518 0.1817
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0109 0.4291 0.4918
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0201 0.8356 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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