Detailed information for compound 918284

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1543.67 | Formula: C68H78N12O22S4
  • H donors: 15 H acceptors: 21 LogP: 0.54 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)Cc1ccccc1)CCCCNC(=O)c1ccc(c(c1)C(=O)O)c1c2ccc(=N)c(c2oc2c1ccc(c2S(=O)(=O)O)N)S(=O)(=O)O
  • InChi: 1S/C68H78N12O22S4/c1-34(2)27-46-62(88)78-49(31-52(71)82)65(91)79-50(33-104-103-26-23-53(83)74-47(29-36-13-16-38(81)17-14-36)63(89)77-48(64(90)76-46)28-35-9-4-3-5-10-35)67(93)80-25-8-12-51(80)66(92)75-45(61(87)73-32-54(84)85)11-6-7-24-72-60(86)37-15-18-39(42(30-37)68(94)95)55-40-19-21-43(69)58(105(96,97)98)56(40)102-57-41(55)20-22-44(70)59(57)106(99,100)101/h3-5,9-10,13-22,30,34,45-51,69,81H,6-8,11-12,23-29,31-33,70H2,1-2H3,(H2,71,82)(H,72,86)(H,73,87)(H,74,83)(H,75,92)(H,76,90)(H,77,89)(H,78,88)(H,79,91)(H,84,85)(H,94,95)(H,96,97,98)(H,99,100,101)/t45-,46-,47-,48-,49-,50-,51-/m0/s1
  • InChiKey: HOGUMWHJVRRZNM-WFFGTWMSSA-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
Trichomonas vaginalis chromobox protein, putative 0.0077 0.1267 1
Mycobacterium ulcerans hypothetical protein 0.0176 0.4627 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.0593 0.0358
Entamoeba histolytica hypothetical protein 0.004 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0134 0.3192 1
Echinococcus granulosus chromobox protein 1 0.0077 0.1267 0.3968
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.2298 0.7201
Echinococcus multilocularis chromobox protein 1 0.0077 0.1267 0.3968
Brugia malayi chromobox protein homolog 3 0.0043 0.0116 0.0362
Echinococcus granulosus tar DNA binding protein 0.0134 0.3192 1
Toxoplasma gondii hypothetical protein 0.0054 0.0479 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.2298 0.7201
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3192 1
Loa Loa (eye worm) RNA binding protein 0.0134 0.3192 1
Echinococcus granulosus chromobox protein 1 0.0077 0.1267 0.3968
Brugia malayi MH2 domain containing protein 0.0125 0.2903 0.9095
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0158 0.402 0.3871
Loa Loa (eye worm) hypothetical protein 0.0073 0.1143 0.334
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0334 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.2298 0.7095
Echinococcus multilocularis chromobox protein 1 0.0077 0.1267 0.3968
Entamoeba histolytica hypothetical protein 0.004 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.2903 0.9061
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.1267 0.3741
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.2298 0.7095
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.3192 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0334 1 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3192 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0158 0.402 0.3871
Mycobacterium tuberculosis Conserved hypothetical protein 0.0176 0.4627 0.5
Echinococcus multilocularis tar DNA binding protein 0.0134 0.3192 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0334 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.2903 0.9061
Trichomonas vaginalis chromobox protein, putative 0.0077 0.1267 1
Brugia malayi Heterochromatin protein 1 0.0077 0.1267 0.3968
Entamoeba histolytica hypothetical protein 0.004 0 0.5
Schistosoma mansoni chromobox protein 0.0077 0.1267 0.3968
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.1143 0.3582
Brugia malayi TAR-binding protein 0.0134 0.3192 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0227 1
Schistosoma mansoni chromobox protein 0.0077 0.1267 0.3968
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3192 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.3192 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0227 0.0969
Brugia malayi RNA binding protein 0.0134 0.3192 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3192 1
Schistosoma mansoni hypothetical protein 0.0073 0.1143 0.3582
Entamoeba histolytica hypothetical protein 0.004 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0227 0.0969
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3192 1

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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