Detailed information for compound 402379

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2441.75 | Formula: C111H169N35O28
  • H donors: 37 H acceptors: 29 LogP: -6.96 Rotable bonds: 78
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCCNC(=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/C111H169N35O28/c1-10-56(5)86(104(170)141-81(51-84(113)153)101(167)132-70-17-12-13-40-123-85(154)38-37-74(94(160)131-72(19-15-42-125-109(116)117)93(159)142-82(107(173)174)49-64-27-35-69(152)36-28-64)133-91(157)73(20-16-43-126-110(118)119)135-106(172)88(60(9)148)146-105(171)87(57(6)11-2)144-96(70)162)145-102(168)79(48-63-25-33-68(151)34-26-63)139-100(166)80(50-65-52-122-54-128-65)140-95(161)75(39-44-127-111(120)121)134-97(163)76(45-55(3)4)136-90(156)59(8)129-103(169)83(53-147)143-99(165)78(47-62-23-31-67(150)32-24-62)138-98(164)77(46-61-21-29-66(149)30-22-61)137-92(158)71(130-89(155)58(7)112)18-14-41-124-108(114)115/h21-36,52,54-60,70-83,86-88,147-152H,10-20,37-51,53,112H2,1-9H3,(H2,113,153)(H,122,128)(H,123,154)(H,129,169)(H,130,155)(H,131,160)(H,132,167)(H,133,157)(H,134,163)(H,135,172)(H,136,156)(H,137,158)(H,138,164)(H,139,166)(H,140,161)(H,141,170)(H,142,159)(H,143,165)(H,144,162)(H,145,168)(H,146,171)(H,173,174)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t56-,57-,58-,59-,60+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,86-,87-,88+/m0/s1
  • InChiKey: PCJHOKZPXFZXAL-UFLRESRLSA-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
Echinococcus multilocularis 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
Schistosoma mansoni 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 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
Brugia malayi follicle stimulating hormone receptor neuropeptide Y receptor Y1 384 aa 345 aa 22.0 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor neuropeptide Y receptor Y2 381 aa 388 aa 20.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.015 0.0425 0.1289
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Brugia malayi FAT domain containing protein 0.0064 0.0005 0.012
Echinococcus multilocularis neuropeptide receptor 0.0191 0.0627 0.0622
Trypanosoma brucei target of rapamycin kinase 3, putative 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0112 0.2635
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0132 0.0337 0.7948
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0223 0.0784 0.0779
Schistosoma mansoni neuropeptide receptor 0.0191 0.0627 0.7995
Entamoeba histolytica hypothetical protein 0.0111 0.0234 0.5509
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0086 0.0112 0.2635
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0095 0.0158 0.3723
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0112 0.1581
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0112 0.2635
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0091 0.0139 0.3275
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0111 0.0234 0.5509
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0099 0.0179 0.4208
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0223 0.0784 0.0779
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0086 0.0112 0.1427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0112 0.2635
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0112 0.2635
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0132 0.0337 0.7948
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Entamoeba histolytica protein kinase rad3, putative 0.0086 0.0112 0.2635
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trypanosoma cruzi target of rapamycin kinase 3 0.015 0.0425 0.1289
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0132 0.0337 0.1025
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trypanosoma cruzi hypothetical protein, conserved 0.0736 0.3292 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0132 0.0337 0.1025
Echinococcus multilocularis G protein coupled receptor 139 0.0191 0.0627 0.0622
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0112 0.2635
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0112 0.2635
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0099 0.0179 0.4208
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.015 0.0425 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0202 0.068 1
Schistosoma mansoni hypothetical protein 0.0064 0.0005 0.0065
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0101 0.0184 0.4345
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.015 0.0425 0.1289
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.015 0.0425 0.042
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Leishmania major hypothetical protein, conserved 0.0767 0.3445 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0095 0.0159 0.374
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.015 0.0425 0.1289
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0132 0.0337 0.7948
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2106 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0132 0.0337 0.7948
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.015 0.0425 0.1289
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0086 0.0112 0.2635
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.015 0.0425 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.015 0.0425 0.5415
Echinococcus granulosus serine protein kinase ATM 0.0086 0.0112 0.0107
Loa Loa (eye worm) hypothetical protein 0.0095 0.0158 0.2265
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0112 0.2635
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0223 0.0784 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.015 0.0425 0.5415
Loa Loa (eye worm) hypothetical protein 0.0095 0.0159 0.2276
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.015 0.0425 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0086 0.0112 0.034
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0086 0.0112 0.0107
Loa Loa (eye worm) phosphatidylinositol 3 0.015 0.0425 0.6211
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0095 0.0159 0.0154
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.015 0.0425 0.042
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.0005 0.012
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0086 0.0112 0.2635
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0095 0.0159 0.0154
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0095 0.0158 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0086 0.0112 0.0107
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0112 0.2635
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0086 0.0112 0.034
Entamoeba histolytica hypothetical protein 0.0086 0.0112 0.2635
Echinococcus granulosus neuropeptide receptor 0.0191 0.0627 0.0622
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.015 0.0425 0.042
Echinococcus multilocularis serine protein kinase ATM 0.0086 0.0112 0.0107
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0074 0.0055 0.1301
Giardia lamblia GTOR 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.0425 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0086 0.0112 0.1427
Loa Loa (eye worm) phosphatidylinositol 3 0.015 0.0425 0.6211
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0132 0.0337 0.7948
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0086 0.0112 0.2635
Trichomonas vaginalis conserved hypothetical protein 0.0095 0.0158 0.3723
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.015 0.0425 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.015 0.0425 0.042
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0158 0.3723

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 360 nM Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells ChEMBL. 1433176
Kd (binding) = 360 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.