Detailed information for compound 402377

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2399.67 | Formula: C108H163N35O28
  • H donors: 37 H acceptors: 29 LogP: -7.75 Rotable bonds: 78
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@]1(C)NC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)[C@H](O)C)CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CO)C)CC(C)C)CCN=C(N)N)Cc1nc[nH]c1)Cc1ccc(cc1)O)C
  • InChi: 1S/C108H163N35O28/c1-11-53(5)82(99(166)136-77(48-80(110)150)98(165)143-108(10)103(171)141-83(54(6)12-2)100(167)140-84(57(9)145)101(168)130-69(18-15-40-122-106(115)116)87(154)128-70(35-36-81(151)142-108)90(157)127-68(17-14-39-121-105(113)114)89(156)137-78(102(169)170)46-61-25-33-66(149)34-26-61)139-96(163)75(45-60-23-31-65(148)32-24-60)134-95(162)76(47-62-49-119-51-124-62)135-91(158)71(37-41-123-107(117)118)129-92(159)72(42-52(3)4)131-86(153)56(8)125-97(164)79(50-144)138-94(161)74(44-59-21-29-64(147)30-22-59)133-93(160)73(43-58-19-27-63(146)28-20-58)132-88(155)67(126-85(152)55(7)109)16-13-38-120-104(111)112/h19-34,49,51-57,67-79,82-84,144-149H,11-18,35-48,50,109H2,1-10H3,(H2,110,150)(H,119,124)(H,125,164)(H,126,152)(H,127,157)(H,128,154)(H,129,159)(H,130,168)(H,131,153)(H,132,155)(H,133,160)(H,134,162)(H,135,158)(H,136,166)(H,137,156)(H,138,161)(H,139,163)(H,140,167)(H,141,171)(H,142,151)(H,143,165)(H,169,170)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t53-,54-,55-,56-,57+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,108-/m0/s1
  • InChiKey: ANYAVUDKSCRXKN-CJVXONMJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 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
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus 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
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 neuropeptide Y receptor Y2 381 aa 388 aa 20.4 %
Brugia malayi follicle stimulating hormone receptor neuropeptide Y receptor Y1 384 aa 345 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Leishmania major hypothetical protein, conserved 0.0477 0.334 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Echinococcus multilocularis G protein coupled receptor 139 0.0193 0.1082 0.0833
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1313 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0091 0.0271 0.5
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Echinococcus granulosus neuropeptide receptor 0.0193 0.1082 0.0833
Schistosoma mansoni neuropeptide receptor 0.0193 0.1082 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0091 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0091 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0091 0.0271 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0091 0.0271 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Giardia lamblia GTOR 0.0091 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trypanosoma cruzi hypothetical protein, conserved 0.0459 0.32 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0091 0.0271 1
Echinococcus multilocularis neuropeptide receptor 0.0193 0.1082 0.0833

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 590 nM Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells ChEMBL. 1433176
Kd (binding) = 590 nM Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells ChEMBL. 1433176
Kd (binding) > 1000 nM Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells ChEMBL. 1433176
Kd (binding) > 1000 nM Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells ChEMBL. 1433176

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.