Detailed information for compound 1846621

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1844.08 | Formula: C86H114N20O22S2
  • H donors: 20 H acceptors: 21 LogP: -4.89 Rotable bonds: 56
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=S)Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)CCCCNC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)N)C)CC(C)C
  • InChi: 1S/C86H114N20O22S2/c1-47(2)33-64(81(123)97-61(76(88)118)22-32-130-6)99-82(124)66(36-52-40-89-46-93-52)96-70(110)41-92-83(125)75(48(3)4)102-77(119)49(5)94-80(122)65(34-50-39-91-60-12-8-7-11-55(50)60)100-79(121)63(20-21-69(87)109)98-78(120)62(13-9-10-23-90-71(111)42-103-24-26-104(43-72(112)113)28-30-106(45-74(116)117)31-29-105(27-25-103)44-73(114)115)101-85(129)95-51-14-17-57-56(35-51)84(126)128-86(57)58-18-15-53(107)37-67(58)127-68-38-54(108)16-19-59(68)86/h7-8,11-12,14-19,35,37-40,46-49,61-66,75,91,107-108H,9-10,13,20-34,36,41-45H2,1-6H3,(H2,87,109)(H2,88,118)(H,89,93)(H,90,111)(H,92,125)(H,94,122)(H,96,110)(H,97,123)(H,98,120)(H,99,124)(H,100,121)(H,102,119)(H,112,113)(H,114,115)(H,116,117)(H2,95,101,129)/t49-,61-,62-,63-,64-,65-,66-,75-/m0/s1
  • InChiKey: PPPYJPUSWDYQJS-ZVSBMTNISA-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
Rattus norvegicus Gastrin releasing peptide 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
Echinococcus granulosus allatostatin A receptor Gastrin releasing peptide receptor   384 aa 349 aa 27.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Gastrin releasing peptide receptor   384 aa 329 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Gastrin releasing peptide receptor   384 aa 327 aa 27.8 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Gastrin releasing peptide receptor   384 aa 385 aa 21.0 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Gastrin releasing peptide receptor   384 aa 386 aa 19.9 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 314 aa 22.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Gastrin releasing peptide receptor   384 aa 315 aa 27.3 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 330 aa 26.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Gastrin releasing peptide receptor   384 aa 370 aa 21.9 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 324 aa 24.4 %
Brugia malayi ORL1-like opioid receptor Gastrin releasing peptide receptor   384 aa 354 aa 22.3 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Gastrin releasing peptide receptor   384 aa 358 aa 22.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Gastrin releasing peptide receptor   384 aa 385 aa 25.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Gastrin releasing peptide receptor   384 aa 398 aa 23.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Gastrin releasing peptide receptor   384 aa 385 aa 25.2 %
Schistosoma japonicum Rhodopsin, putative Gastrin releasing peptide receptor   384 aa 327 aa 21.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Gastrin releasing peptide receptor   384 aa 399 aa 23.6 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 333 aa 25.2 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 377 aa 22.0 %
Echinococcus multilocularis allatostatin A receptor Gastrin releasing peptide receptor   384 aa 375 aa 27.2 %
Echinococcus multilocularis neuropeptide receptor Gastrin releasing peptide receptor   384 aa 316 aa 26.3 %
Echinococcus granulosus neuropeptide receptor Gastrin releasing peptide receptor   384 aa 316 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0415 1 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0415 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0415 1 0.5
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0415 1 0.5
Echinococcus granulosus lysosomal protective protein 0.0415 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0415 1 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0415 1 0.5
Echinococcus multilocularis lysosomal protective protein 0.0415 1 1
Loa Loa (eye worm) hypothetical protein 0.0415 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0415 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0415 1 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0415 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0415 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0415 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J 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

Bibliographic References

No literature references available for this target.

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