Detailed information for compound 1672569

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1019.23 | Formula: C38H66N16O11S3
  • H donors: 12 H acceptors: 11 LogP: -2.38 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H]1NC(=O)[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C1=O)CCC2)CCCNC(=N)N[N+](=O)[O-])CC(C)C)CCCNC(=N)N)C(=O)N)NC(=O)C
  • InChi: 1S/C38H66N16O11S3/c1-20(2)16-25-33(60)48-22(8-5-12-43-37(40)41)31(58)45-17-29(56)47-26(30(39)57)18-67-68-19-27(46-21(3)55)34(61)50-24(11-15-66-4)36(63)53-14-7-10-28(53)35(62)49-23(32(59)51-25)9-6-13-44-38(42)52-54(64)65/h20,22-28H,5-19H2,1-4H3,(H2,39,57)(H,45,58)(H,46,55)(H,47,56)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H4,40,41,43)(H3,42,44,52)/t22-,23-,24-,25-,26-,27+,28-/m0/s1
  • InChiKey: JFATVQNZPDCSBL-XPAVSRBOSA-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
Loa Loa (eye worm) hypothetical protein 0.0069 0.1182 0.1205
Schistosoma mansoni hypothetical protein 0.0069 0.1182 0.1182
Loa Loa (eye worm) hypothetical protein 0.0088 0.1764 0.1798
Loa Loa (eye worm) prolyl oligopeptidase 0.0341 0.9811 1
Brugia malayi TAR-binding protein 0.0064 0.1012 0.1032
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0081 0.1561 0.1561
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0115 0.2623 0.2623
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1012 0.1012
Loa Loa (eye worm) hypothetical protein 0.0081 0.1561 0.1591
Mycobacterium ulcerans epoxide hydrolase EphA 0.0159 0.4046 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0115 0.2623 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0115 0.2623 0.5
Brugia malayi Cation transporter family protein 0.0081 0.1561 0.1591
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1012 0.1032
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.22 0.2243
Echinococcus multilocularis geminin 0.0347 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0341 0.9811 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1012 0.1012
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0115 0.2623 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0341 0.9811 0.9811
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0341 0.9811 0.9811
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1012 0.1012
Brugia malayi hypothetical protein 0.0088 0.1764 0.1798
Echinococcus granulosus tar DNA binding protein 0.0064 0.1012 0.1012
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0115 0.2623 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.1383 0.1409
Loa Loa (eye worm) RNA binding protein 0.0064 0.1012 0.1032
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0115 0.2623 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.22 0.2243
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0115 0.2623 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1012 0.1012
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1012 0.1032
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.1182 0.1205
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1012 0.1012
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0115 0.2623 0.2623
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1012 0.1012
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0341 0.9811 0.9811
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1012 0.1032
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0341 0.9811 1
Brugia malayi RNA binding protein 0.0064 0.1012 0.1032
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0081 0.1561 0.1561
Schistosoma mansoni hypothetical protein 0.0347 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.22 0.2243
Loa Loa (eye worm) hypothetical protein 0.0081 0.1561 0.1591
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.22 0.2243
Brugia malayi prolyl oligopeptidase family protein 0.0115 0.2623 0.2673
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0159 0.4046 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0115 0.2623 0.2623
Schistosoma mansoni hypothetical protein 0.0347 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 17 % Displacement of S-tagged Ac-[cMPRLRGC]c-NH2 from human DsRed2-fused LDLR expressed in CHO cells at 10 uM after 1 hr by FRET assay ChEMBL. 22257077

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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