Detailed information for compound 403128

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1037.26 | Formula: C50H80N14O10
  • H donors: 12 H acceptors: 10 LogP: -3.76 Rotable bonds: 33
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)NC(=O)CCCNC(=O)C1(CCCCCC1)NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)N)CCCN=C(N)N
  • InChi: 1S/C50H80N14O10/c51-34(16-9-25-58-48(52)53)42(68)61-35(17-10-26-59-49(54)55)43(69)56-23-12-20-41(67)62-50(21-7-1-2-8-22-50)47(74)57-24-11-19-40(66)60-36(30-65)44(70)63-29-33-15-4-3-13-31(33)27-38(63)45(71)64-37-18-6-5-14-32(37)28-39(64)46(72)73/h3-4,13,15,32,34-39,65H,1-2,5-12,14,16-30,51H2,(H,56,69)(H,57,74)(H,60,66)(H,61,68)(H,62,67)(H,72,73)(H4,52,53,58)(H4,54,55,59)/t32-,34+,35-,36-,37-,38+,39-/m0/s1
  • InChiKey: JAHLQUZQPXZJCT-CYJRSITMSA-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
Cavia porcellus Bradykinin B2 receptor Starlite/ChEMBL References
Rattus norvegicus Bradykinin B1 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 Mitochondrial inner membrane protein homolog Bradykinin B2 receptor   372 aa 339 aa 23.9 %
Schistosoma japonicum Rhodopsin, putative Bradykinin B1 receptor   337 aa 275 aa 22.9 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 341 aa 21.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Bradykinin B2 receptor   372 aa 335 aa 22.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Bradykinin B1 receptor   337 aa 323 aa 21.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Bradykinin B1 receptor   337 aa 339 aa 20.4 %
Schistosoma mansoni neuropeptide receptor Bradykinin B1 receptor   337 aa 310 aa 23.2 %
Onchocerca volvulus Bradykinin B2 receptor   372 aa 383 aa 20.9 %
Schistosoma mansoni opsin-like receptor Bradykinin B1 receptor   337 aa 322 aa 24.8 %
Schistosoma mansoni adenoreceptor Bradykinin B1 receptor   337 aa 285 aa 23.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Bradykinin B1 receptor   337 aa 351 aa 23.4 %
Echinococcus multilocularis neuropeptide receptor Bradykinin B2 receptor   372 aa 305 aa 24.6 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 318 aa 25.5 %
Loa Loa (eye worm) hypothetical protein Bradykinin B1 receptor   337 aa 290 aa 23.1 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Bradykinin B2 receptor   372 aa 326 aa 22.7 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 276 aa 21.7 %
Echinococcus granulosus neuropeptide receptor Bradykinin B2 receptor   372 aa 338 aa 24.0 %
Loa Loa (eye worm) neuropeptide F receptor Bradykinin B1 receptor   337 aa 304 aa 27.0 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Bradykinin B1 receptor   337 aa 333 aa 21.9 %
Echinococcus granulosus tachykinin peptides receptor 99D Bradykinin B1 receptor   337 aa 291 aa 24.7 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 308 aa 22.4 %
Brugia malayi putative neuropeptide receptor NPR1 Bradykinin B1 receptor   337 aa 290 aa 23.4 %
Onchocerca volvulus Bradykinin B1 receptor   337 aa 306 aa 19.6 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Bradykinin B1 receptor   337 aa 382 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0047 0.3324 1
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0047 0.3324 0.5
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0047 0.3324 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0047 0.3324 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0047 0.3324 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0047 0.3324 0.5
Chlamydia trachomatis methionine aminopeptidase 0.0047 0.3324 0.5
Onchocerca volvulus Huntingtin homolog 0.0124 1 0.5
Treponema pallidum methionine aminopeptidase (map) 0.0047 0.3324 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0047 0.3324 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.9727 0.9727
Toxoplasma gondii methionine aminopeptidase 0.0047 0.3324 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0047 0.3324 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0047 0.3324 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0047 0.3324 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0047 0.3324 0.5
Trypanosoma brucei methionine aminopeptidase, putative 0.0047 0.3324 0.5
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0047 0.3324 0.5
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0047 0.3324 0.5
Toxoplasma gondii methionine aminopeptidase 0.0047 0.3324 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0047 0.3324 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0047 0.3324 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0047 0.3324 0.5
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0047 0.3324 1
Onchocerca volvulus Huntingtin homolog 0.0124 1 0.5
Brugia malayi MH2 domain containing protein 0.0121 0.9727 0.9727
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0047 0.3324 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0047 0.3324 0.5
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0047 0.3324 0.5
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0047 0.3324 0.5
Loa Loa (eye worm) methionine aminopeptidase type I 0.0047 0.3324 0.3324
Brugia malayi Methionine aminopeptidase protein type I 0.0047 0.3324 0.3324
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.9727 0.9727
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0047 0.3324 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) > 5 Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle. ChEMBL. 9986712
Kd (functional) = 5.7 Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle. ChEMBL. 9986712
pA2 (functional) < 5 Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitudinal smooth muscle. ChEMBL. 9986712
pA2 (functional) = 5.7 Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle. ChEMBL. 9986712

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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