Detailed information for compound 505548

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1674.78 | Formula: C83H95N13O23S
  • H donors: 14 H acceptors: 20 LogP: 2.81 Rotable bonds: 44
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCCCC1C(=O)N1C[C@H](C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CCC(=O)O)O/N=C\c1ccc2c(c1)Cc1c2cccc1)C)[C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)O)O
  • InChi: 1S/C83H95N13O23S/c1-43(78(113)95-32-8-6-13-63(95)80(115)96-42-51(119-86-41-45-17-21-53-47(35-45)36-46-11-3-4-12-52(46)53)40-64(96)76(111)90-59(26-29-69(103)104)73(108)89-58(72(84)107)25-28-68(101)102)87-77(112)71(44(2)97)92-75(110)62-15-10-34-94(62)79(114)60(27-30-70(105)106)91-74(109)61-14-9-33-93(61)67(100)16-5-7-31-85-82(120)88-48-18-22-54-57(37-48)83(118-81(54)116)55-23-19-49(98)38-65(55)117-66-39-50(99)20-24-56(66)83/h3-4,11-12,17-24,35,37-39,41,43-44,51,58-64,71,97-99H,5-10,13-16,25-34,36,40,42H2,1-2H3,(H2,84,107)(H,87,112)(H,89,108)(H,90,111)(H,91,109)(H,92,110)(H,101,102)(H,103,104)(H,105,106)(H2,85,88,120)/b86-41-/t43-,44+,51-,58-,59-,60-,61-,62-,63?,64-,71-/m0/s1
  • InChiKey: XJQHRJMYKHSPLR-DLYWHRMTSA-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
Entamoeba histolytica hypothetical protein 0.0035 0.0358 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0156 0.1988 0.1988
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0098 0.1209 0.1209
Echinococcus multilocularis 0.0098 0.1209 0.1209
Schistosoma mansoni hypothetical protein 0.0203 0.2625 0.2625
Onchocerca volvulus 0.0098 0.1209 1
Brugia malayi hypothetical protein 0.0098 0.1209 1
Brugia malayi hypothetical protein 0.0035 0.0358 0.2959
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0358 0.0358
Trypanosoma cruzi UDP-galactopyranose mutase 0.0098 0.1209 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0159 0.2031 0.2343
Brugia malayi amine oxidase, flavin-containing family protein 0.0098 0.1209 1
Schistosoma mansoni hypothetical protein 0.0035 0.0358 0.0358
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0098 0.1209 0.5
Schistosoma mansoni amine oxidase 0.0098 0.1209 0.1209
Loa Loa (eye worm) hypothetical protein 0.0098 0.1209 1
Plasmodium vivax hypothetical protein, conserved 0.0098 0.1209 0.5
Brugia malayi SWIRM domain containing protein 0.0098 0.1209 1
Echinococcus granulosus geminin 0.0203 0.2625 0.3028
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0098 0.1209 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0358 0.0413
Loa Loa (eye worm) hypothetical protein 0.0098 0.1209 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0098 0.1209 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.1209 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0358 0.0358
Echinococcus multilocularis transient receptor potential cation channel 0.0159 0.2031 0.2031
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0648 0.8668 1
Leishmania major UDP-galactopyranose mutase 0.0098 0.1209 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0358 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0098 0.1209 0.1395
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0098 0.1209 0.1209
Schistosoma mansoni amine oxidase 0.0098 0.1209 0.1209
Loa Loa (eye worm) hypothetical protein 0.0098 0.1209 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.1209 1
Plasmodium vivax hypothetical protein, conserved 0.0098 0.1209 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0747 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0098 0.1209 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0358 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.1209 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0098 0.1209 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0747 1 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0098 0.1209 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0747 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0648 0.8668 1
Echinococcus multilocularis geminin 0.0203 0.2625 0.2625
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0747 1 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0098 0.1209 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0098 0.1209 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0098 0.1209 0.1395
Echinococcus multilocularis ankyrin repeat protein 0.0156 0.1988 0.1988
Entamoeba histolytica hypothetical protein 0.0035 0.0358 0.5
Echinococcus granulosus ankyrin repeat protein 0.0156 0.1988 0.2293
Schistosoma mansoni hypothetical protein 0.0203 0.2625 0.2625

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 Binding affinity to Tsg101 (unknown origin) ChEMBL. 18083557

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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