Detailed information for compound 1790604

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1681.94 | Formula: C76H120N28O16
  • H donors: 25 H acceptors: 17 LogP: -2.55 Rotable bonds: 68
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CC[C@H]1C(=O)N[C@H](C(=O)N[C@H]1CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCNC(=N)N)Cc1[nH]cnc1)Cc1ccc(cc1)O)C
  • InChi: 1S/C76H120N28O16/c1-6-39(4)60(104-71(119)56(33-42-17-21-45(107)22-18-42)101-69(117)57(34-43-36-87-37-92-43)102-64(112)50(93-40(5)105)11-7-27-88-73(79)80)72(120)103-58(35-59(77)108)70(118)100-55(31-38(2)3)68(116)98-53(14-10-30-91-76(85)86)66(114)95-49-26-24-47(49)62(110)96-51(12-8-28-89-74(81)82)65(113)94-48-25-23-46(48)63(111)97-52(13-9-29-90-75(83)84)67(115)99-54(61(78)109)32-41-15-19-44(106)20-16-41/h15-22,36-39,46-58,60,106-107H,6-14,23-35H2,1-5H3,(H2,77,108)(H2,78,109)(H,87,92)(H,93,105)(H,94,113)(H,95,114)(H,96,110)(H,97,111)(H,98,116)(H,99,115)(H,100,118)(H,101,117)(H,102,112)(H,103,120)(H,104,119)(H4,79,80,88)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)/t39-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,60-/m0/s1
  • InChiKey: DIGGMVXZKSXPPQ-PCPOAYKLSA-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
Homo sapiens neuropeptide Y receptor Y2 Starlite/ChEMBL References
Homo sapiens neuropeptide Y receptor type 4-like Starlite/ChEMBL References
Homo sapiens neuropeptide Y receptor Y1 Starlite/ChEMBL References
Homo sapiens neuropeptide Y receptor Y5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis G protein coupled receptor 139 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
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
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 %
Brugia malayi follicle stimulating hormone receptor neuropeptide Y receptor type 4-like 375 aa 346 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4045 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.3977 0.9706 0.9706
Onchocerca volvulus 0.4045 1 0.5
Loa Loa (eye worm) hypothetical protein 0.4045 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3977 0.9706 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4045 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3977 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.2388 0.2852 0.5
Giardia lamblia Hypothetical protein 0.2388 0.2852 0.5
Schistosoma mansoni 6-phosphofructokinase 0.4045 1 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2388 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4045 1 1
Mycobacterium ulcerans hypothetical protein 0.2388 0.2852 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2388 0.2852 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4045 1 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4045 1 1
Loa Loa (eye worm) hypothetical protein 0.3977 0.9706 0.9604
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3977 0.9706 0.9706

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 66 nM Agonist activity at human Y4 receptor expressed in sf9 cells assessed as hydrolysis of [gamma-33P]GTP after 2 mins by scintillation counting analysis ChEMBL. 24090364
Emax (binding) = 76 % Agonist activity at human Y4 receptor expressed in sf9 cells assessed as hydrolysis of [gamma-33P]GTP after 2 mins by scintillation counting analysis relative to hPP ChEMBL. 24090364
Ki (binding) = 35 nM Displacement of Cy5-[K4]hPP from human Y4 receptor expressed in CHO cells after 90 to 120 mins by flow cytometry ChEMBL. 24090364
Ki (binding) > 1000 nM Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry ChEMBL. 24090364
Ki (binding) > 1000 nM Displacement of Cy5-pNPY from human Y2 receptor expressed in CHO cells after 90 to 120 mins by flow cytometry ChEMBL. 24090364
Ki (binding) > 1000 nM Displacement of Cy5-pNPY from human Y1 receptor expressed in HEL cells after 90 to 120 mins by flow cytometry ChEMBL. 24090364

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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