Detailed information for compound 1744551

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1796.97 | Formula: C85H105N17O23S2
  • H donors: 20 H acceptors: 22 LogP: -0.09 Rotable bonds: 42
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCN)[C@H](O)C)C(=O)N[C@H](C(=O)N)[C@H](O)C)CO)Cc1ccc(cc1)O)NC(=O)[C@H](NC(=O)CN(C(=O)O[C@]1(CC)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O)CCO)CO
  • InChi: 1S/C85H105N17O23S2/c1-5-7-20-57(92-77(116)62(39-104)89-67(109)38-101(29-30-103)84(123)125-85(6-2)54-35-66-70-50(33-48-18-11-13-21-55(48)90-70)37-102(66)82(121)53(54)41-124-83(85)122)72(111)93-60(32-47-24-26-51(108)27-25-47)75(114)96-63(40-105)78(117)97-64-42-126-127-43-65(80(119)99-68(44(3)106)71(87)110)98-81(120)69(45(4)107)100-73(112)58(23-15-28-86)91-76(115)61(34-49-36-88-56-22-14-12-19-52(49)56)95-74(113)59(94-79(64)118)31-46-16-9-8-10-17-46/h8-14,16-19,21-22,24-27,33,35-36,44-45,57-65,68-69,88,103-108H,5-7,15,20,23,28-32,34,37-43,86H2,1-4H3,(H2,87,110)(H,89,109)(H,91,115)(H,92,116)(H,93,111)(H,94,118)(H,95,113)(H,96,114)(H,97,117)(H,98,120)(H,99,119)(H,100,112)/t44-,45-,57+,58+,59+,60-,61-,62-,63-,64-,65-,68+,69+,85+/m1/s1
  • InChiKey: NTRFKZHYFPSLHP-VTXVFLIOSA-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 somatostatin receptor 4 References
Homo sapiens somatostatin receptor 3 References
Homo sapiens somatostatin receptor 5 References
Homo sapiens somatostatin receptor 1 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 2 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 4 388 aa 372 aa 20.7 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 2 369 aa 411 aa 18.7 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 5 364 aa 392 aa 19.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 1 391 aa 368 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable orotate phosphoribosyltransferase PyrE (OPRT) (oprtase) 0.0057 0 0.5
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.013 0.0217 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3398 1 1
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.013 0.0217 1
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.013 0.0217 0.7979
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3398 1 1
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.013 0.0217 0.0216
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3398 1 1
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.013 0.0217 0.0216
Wolbachia endosymbiont of Brugia malayi orotidine-5'-phosphate decarboxylase 0.0073 0.0046 1
Brugia malayi orotate phosphoribosyltransferase family protein 0.013 0.0217 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.013 0.0217 0.0216
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3398 1 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.013 0.0217 0.0216
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.0001 0.0046
Toxoplasma gondii PAN domain-containing protein 0.0148 0.0272 1
Giardia lamblia Rrm3p helicase 0.3398 1 1
Trichomonas vaginalis conserved hypothetical protein 0.3398 1 1
Plasmodium falciparum orotidine 5'-phosphate decarboxylase 0.013 0.0217 1
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.013 0.0217 0.0216
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.013 0.0217 0.0216
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.013 0.0217 0.0216
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3398 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3398 1 1
Entamoeba histolytica hypothetical protein, conserved 0.3398 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3398 1 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.013 0.0217 0.0216
Entamoeba histolytica DNA repair and recombination protein, putative 0.3398 1 0.5
Mycobacterium tuberculosis Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (ompdecase) 0.0057 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3398 1 1
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.013 0.0217 1
Toxoplasma gondii PAN domain-containing protein 0.0148 0.0272 1
Mycobacterium leprae Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase) 0.013 0.0217 1
Schistosoma mansoni hypothetical protein 0.3398 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1000 nM Cytotoxic activity of the compound against human neuroblastoma IMR32 cells which over-express somatostatin receptors ChEMBL. 12617894

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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