Detailed information for compound 378893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1743.07 | Formula: C93H109N14O16S2+
  • H donors: 17 H acceptors: 16 LogP: 4.13 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](NC1=O)[C@H](O)C)C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCNNC(=O)CC[N+]1=C(/C=C/C=C/C=C/C=C\2/N(CCC(=O)O)c3c(C2(C)C)c2ccccc2cc3)C(c2c1ccc1c2cccc1)(C)C)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C93H108N14O16S2/c1-55(108)82-90(121)102-72(89(120)104-83(56(2)109)91(122)123)54-125-124-53-71(88(119)99-69(50-58-34-38-62(110)39-35-58)86(117)100-70(51-61-52-95-66-30-20-19-27-63(61)66)87(118)98-67(84(115)103-82)31-21-22-45-94)101-85(116)68(49-57-23-11-10-12-24-57)97-77(111)42-46-96-105-78(112)43-47-106-73-40-36-59-25-15-17-28-64(59)80(73)92(3,4)75(106)32-13-8-7-9-14-33-76-93(5,6)81-65-29-18-16-26-60(65)37-41-74(81)107(76)48-44-79(113)114/h7-20,23-30,32-41,52,55-56,67-72,82-83,95-96,108-109H,21-22,31,42-51,53-54,94H2,1-6H3,(H11-,97,98,99,100,101,102,103,104,105,110,111,112,113,114,115,116,117,118,119,120,121,122,123)/p+1/t55-,56-,67+,68-,69+,70-,71+,72-,82-,83+/m1/s1
  • InChiKey: GJRCPFLZKYMMPJ-YBBAOBIZSA-O  


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
Rattus norvegicus Somatostatin receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Somatostatin receptor   363 aa 325 aa 23.4 %
Onchocerca volvulus Somatostatin receptor   363 aa 318 aa 25.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Somatostatin receptor   363 aa 292 aa 27.4 %
Echinococcus multilocularis g protein coupled receptor Somatostatin receptor   363 aa 387 aa 21.2 %
Brugia malayi GnHR receptor homolog Somatostatin receptor   363 aa 352 aa 21.3 %
Onchocerca volvulus Somatostatin receptor   363 aa 316 aa 21.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Somatostatin receptor   363 aa 330 aa 27.0 %
Onchocerca volvulus Somatostatin receptor   363 aa 331 aa 25.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Somatostatin receptor   363 aa 314 aa 23.9 %
Onchocerca volvulus Somatostatin receptor   363 aa 313 aa 24.0 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Somatostatin receptor   363 aa 347 aa 22.5 %
Schistosoma mansoni neuropeptide F-like receptor Somatostatin receptor   363 aa 295 aa 24.1 %
Loa Loa (eye worm) neuropeptide F receptor Somatostatin receptor   363 aa 300 aa 26.7 %
Schistosoma mansoni adenoreceptor Somatostatin receptor   363 aa 306 aa 26.5 %
Onchocerca volvulus Phospholipase d-related homolog Somatostatin receptor   363 aa 295 aa 21.0 %
Echinococcus granulosus allatostatin A receptor Somatostatin receptor   363 aa 301 aa 31.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Somatostatin receptor   363 aa 330 aa 27.3 %
Loa Loa (eye worm) hypothetical protein Somatostatin receptor   363 aa 291 aa 25.4 %
Echinococcus multilocularis allatostatin A receptor Somatostatin receptor   363 aa 306 aa 31.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Somatostatin receptor   363 aa 297 aa 27.9 %
Echinococcus multilocularis neuropeptide receptor Somatostatin receptor   363 aa 344 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0155 0.7688 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0155 0.7688 0.5
Chlamydia trachomatis methionine aminopeptidase 0.0155 0.7688 0.5
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0191 1 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0191 1 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0155 0.7688 0.7688
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0191 1 1
Loa Loa (eye worm) methionine aminopeptidase type I 0.0191 1 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0155 0.7688 0.5
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0191 1 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0191 1 1
Toxoplasma gondii methionine aminopeptidase 0.0191 1 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0155 0.7688 0.7688
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0191 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0191 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0155 0.7688 0.5
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0155 0.7688 0.7688
Trypanosoma brucei methionine aminopeptidase, putative 0.0191 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.0155 0.7688 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0191 1 1
Treponema pallidum methionine aminopeptidase (map) 0.0155 0.7688 0.5
Toxoplasma gondii methionine aminopeptidase 0.0155 0.7688 0.7688
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0155 0.7688 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0155 0.7688 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0155 0.7688 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0155 0.7688 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0191 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.4 nM In vitro binding affinity of [111In]-DTPA-[Y3]-octreotate to somatostatin receptor in the rat pancreatic tumor cell line, CA20498 ChEMBL. 11985468
IC50 (binding) = 3.4 nM In vitro binding affinity of [111In]-DTPA-[Y3]-octreotate to somatostatin receptor in the rat pancreatic tumor cell line, CA20498 ChEMBL. 11985468

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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