Detailed information for compound 402065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1921.23 | Formula: C84H137N29O21S
  • H donors: 28 H acceptors: 22 LogP: -5.41 Rotable bonds: 77
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCN=C(N)N)CCC(=O)N)CCCN=C(N)N)[C@H](O)C)C(C)C)CC(C)C)CC(=O)N)CC(C)C)Cc1ccsc1)Cc1nc[nH]c1)CCCN=C(N)N)CC(C)C)NC(=O)[C@@H](NC(=O)C)C
  • InChi: 1S/C84H137N29O21S/c1-40(2)29-56(107-79(132)62(37-114)111-68(121)44(9)99-46(11)116)73(126)101-52(16-13-26-96-83(90)91)71(124)109-60(34-49-36-94-39-98-49)76(129)108-59(33-48-24-28-135-38-48)75(128)105-57(30-41(3)4)74(127)110-61(35-64(86)119)77(130)106-58(31-42(5)6)78(131)112-65(43(7)8)80(133)113-66(45(10)115)81(134)103-53(17-14-27-97-84(92)93)69(122)102-54(22-23-63(85)118)72(125)100-51(15-12-25-95-82(88)89)70(123)104-55(67(87)120)32-47-18-20-50(117)21-19-47/h18-21,24,28,36,38-45,51-62,65-66,114-115,117H,12-17,22-23,25-27,29-35,37H2,1-11H3,(H2,85,118)(H2,86,119)(H2,87,120)(H,94,98)(H,99,116)(H,100,125)(H,101,126)(H,102,122)(H,103,134)(H,104,123)(H,105,128)(H,106,130)(H,107,132)(H,108,129)(H,109,124)(H,110,127)(H,111,121)(H,112,131)(H,113,133)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t44-,45+,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,65-,66-/m0/s1
  • InChiKey: IFVFNTSUQVFIPC-ORNBHVQKSA-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 Neuropeptide Y receptor type 2 Starlite/ChEMBL References
Homo sapiens neuropeptide Y receptor Y1 Starlite/ChEMBL References
Homo sapiens neuropeptide Y receptor Y2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Neuropeptide Y receptor type 2   381 aa 342 aa 23.7 %
Onchocerca volvulus Neuropeptide Y receptor type 2   381 aa 307 aa 29.3 %
Brugia malayi follicle stimulating hormone receptor neuropeptide Y receptor Y1 384 aa 345 aa 22.0 %
Onchocerca volvulus Neuropeptide Y receptor type 2   381 aa 315 aa 23.5 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Neuropeptide Y receptor type 2   381 aa 371 aa 20.8 %
Loa Loa (eye worm) follicle stimulating hormone receptor Neuropeptide Y receptor type 2   381 aa 321 aa 21.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neuropeptide Y receptor type 2   381 aa 322 aa 25.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neuropeptide Y receptor type 2   381 aa 353 aa 22.4 %
Echinococcus multilocularis neuropeptide receptor fmrfamide receptor Neuropeptide Y receptor type 2   381 aa 361 aa 23.5 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Neuropeptide Y receptor type 2   381 aa 313 aa 18.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Neuropeptide Y receptor type 2   381 aa 329 aa 22.5 %
Onchocerca volvulus Neuropeptide Y receptor type 2   381 aa 364 aa 24.5 %
Echinococcus granulosus neuropeptide receptor Neuropeptide Y receptor type 2   381 aa 364 aa 22.8 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Neuropeptide Y receptor type 2   381 aa 370 aa 20.0 %
Brugia malayi GnHR receptor homolog Neuropeptide Y receptor type 2   381 aa 346 aa 19.9 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor neuropeptide Y receptor Y2 381 aa 388 aa 20.4 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neuropeptide Y receptor type 2   381 aa 323 aa 25.7 %
Onchocerca volvulus Neuropeptide Y receptor type 2   381 aa 308 aa 30.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei adenosine kinase, putative 0.3004 1 0.5
Trypanosoma cruzi adenosine kinase, putative 0.3004 1 0.5
Onchocerca volvulus 0.2662 0.8696 0.5
Leishmania major adenosine kinase, putative 0.3004 1 0.5
Loa Loa (eye worm) hypothetical protein 0.3004 1 0.5
Schistosoma mansoni adenosine kinase 0.3004 1 1
Echinococcus multilocularis adenosine kinase 0.3004 1 1
Trypanosoma cruzi adenosine kinase, putative 0.3004 1 0.5
Toxoplasma gondii kinase, pfkB family protein 0.3004 1 0.5
Echinococcus granulosus adenosine kinase 0.3004 1 1
Schistosoma mansoni adenosine kinase 0.3004 1 1
Trypanosoma brucei adenosine kinase, putative 0.3004 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method. ChEMBL. 10978189
IC50 (binding) = 1 nM Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method. ChEMBL. 10978189
IC50 (binding) = 2.63 nM Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line ChEMBL. 10978189
IC50 (binding) = 2.63 nM Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line ChEMBL. 10978189
IC50 (binding) = 257 nM Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line ChEMBL. 10978189
IC50 (binding) = 257 nM Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line ChEMBL. 10978189

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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