Detailed information for compound 1176032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1896.16 | Formula: C85H122N24O22S2
  • H donors: 23 H acceptors: 23 LogP: -5.84 Rotable bonds: 70
    Rule of 5 violations (Lipinski): 4
  • SMILES: SC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](C(S)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)N)CCCNC(=N)N)Cc1ccccc1)Cc1cccc(c1)C)CC(C)C)Cc1ccc(cc1)O
  • InChi: 1S/C85H122N24O22S2/c1-44(2)30-54(75(122)104-59(33-48-21-23-51(111)24-22-48)82(129)109-29-12-19-61(109)79(126)105-60(42-132)78(125)103-58(36-64(88)113)73(120)96-41-68(117)108-28-13-20-62(108)83(130)131)98-66(115)39-93-65(114)38-94-72(119)55(34-49-17-10-14-45(3)31-49)101-76(123)57(35-50-37-91-43-97-50)99-67(116)40-95-80(127)69(46(4)110)106-81(128)70(85(5,6)133)107-77(124)56(32-47-15-8-7-9-16-47)102-74(121)53(18-11-27-92-84(89)90)100-71(118)52(86)25-26-63(87)112/h7-10,14-17,21-24,31,37,43-44,46,52-62,69-70,110-111,132-133H,11-13,18-20,25-30,32-36,38-42,86H2,1-6H3,(H2,87,112)(H2,88,113)(H,91,97)(H,93,114)(H,94,119)(H,95,127)(H,96,120)(H,98,115)(H,99,116)(H,100,118)(H,101,123)(H,102,121)(H,103,125)(H,104,122)(H,105,126)(H,106,128)(H,107,124)(H,130,131)(H4,89,90,92)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60-,61+,62+,69+,70+/m1/s1
  • InChiKey: VGPJSXNTTDRJGV-YLCXNRQGSA-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 IgG receptor FcRn large subunit p51 Starlite/ChEMBL References

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 tar DNA binding protein 0.0067 0.4437 0.4307
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.4188 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.4188 0.4046
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4437 0.4307
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.4188 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.4188 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.4188 0.4046
Brugia malayi hypothetical protein 0.0027 0.0866 0.0866
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0127 0.986 1
Schistosoma mansoni lipoxygenase 0.0089 0.6418 0.6387
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4437 0.4307
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.4437 0.4245
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4437 0.4307
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0866 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4437 0.4307
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0866 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.4437 0.4437
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.4188 0.4046
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.4188 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.4188 1
Brugia malayi hypothetical protein 0.0021 0.0334 0.0334
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0866 0.5
Onchocerca volvulus 0.0021 0.0334 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0866 0.5
Loa Loa (eye worm) TAR-binding protein 0.0067 0.4437 0.4245
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0866 1
Schistosoma mansoni lipoxygenase 0.0127 0.986 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.4437 0.4245
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.4188 0.4046
Brugia malayi RNA binding protein 0.0067 0.4437 0.4437
Loa Loa (eye worm) hypothetical protein 0.0027 0.0866 0.0551
Brugia malayi TAR-binding protein 0.0067 0.4437 0.4437
Onchocerca volvulus 0.0021 0.0334 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.4188 0.5
Brugia malayi hypothetical protein 0.0021 0.0334 0.0334
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4437 0.4307
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0127 0.986 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0866 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.4437 0.4307
Loa Loa (eye worm) transcription factor SMAD2 0.0128 1 1
Brugia malayi Doublecortin family protein 0.0021 0.0334 0.0334

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.1 uM Inhibition of human IgG binding to soluble human FcRn by ELISA ChEMBL. 18501614
Kd (binding) = 0.67 uM Binding affinity to human FcRn at pH 6 by surface plasmon resonance assay ChEMBL. 18501614

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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