Detailed information for compound 407897

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2833.28 | Formula: C120H210N42O35S
  • H donors: 40 H acceptors: 35 LogP: -12.36 Rotable bonds: 121
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)CO)CC(C)C)CCC(=O)N)CCCN=C(N)N)CC(C)C)CCC(=O)N)CCCN=C(N)N)CC(C)C)CC(C)C)CCC(=O)N)C)CO)CC(=O)N)C)C)C)[C@H](CC)C)CC(C)C)[C@H](O)C)N
  • InChi: 1S/C120H210N42O35S/c1-19-61(12)93(159-111(191)78(47-60(10)11)158-116(196)94(66(17)165)160-100(180)67(121)36-42-198-18)115(195)139-49-88(170)141-62(13)96(176)142-63(14)97(177)143-64(15)99(179)153-79(48-87(125)169)103(183)137-51-90(172)146-80(54-163)112(192)144-65(16)98(178)149-72(31-34-85(123)167)106(186)156-77(46-59(8)9)110(190)157-76(45-58(6)7)109(189)151-70(27-22-39-135-120(131)132)104(184)152-73(32-35-86(124)168)107(187)155-75(44-57(4)5)108(188)150-69(26-21-38-134-119(129)130)101(181)136-50-89(171)145-71(30-33-84(122)166)105(185)154-74(43-56(2)3)102(182)140-53-92(174)161-40-24-29-83(161)117(197)162-41-23-28-82(162)114(194)138-52-91(173)147-81(55-164)113(193)148-68(95(126)175)25-20-37-133-118(127)128/h56-83,93-94,163-165H,19-55,121H2,1-18H3,(H2,122,166)(H2,123,167)(H2,124,168)(H2,125,169)(H2,126,175)(H,136,181)(H,137,183)(H,138,194)(H,139,195)(H,140,182)(H,141,170)(H,142,176)(H,143,177)(H,144,192)(H,145,171)(H,146,172)(H,147,173)(H,148,193)(H,149,178)(H,150,188)(H,151,189)(H,152,184)(H,153,179)(H,154,185)(H,155,187)(H,156,186)(H,157,190)(H,158,196)(H,159,191)(H,160,180)(H4,127,128,133)(H4,129,130,134)(H4,131,132,135)/t61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-/m0/s1
  • InChiKey: HRYWLCLMGPLVGV-IHABKSBASA-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 hypocretin (orexin) receptor 2 Starlite/ChEMBL References
Homo sapiens hypocretin (orexin) receptor 1 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative 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 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
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni serine-rich repeat protein 0.0357 0.042 0.0693
Schistosoma mansoni hypothetical protein 0.0357 0.042 0.0693
Brugia malayi Cache domain containing protein 0.0306 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0306 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0664 0.2941 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1522 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.72 nM Agonist activity against human orexin 2 receptor; EC50; nM ChEMBL. 12467628
EC50 (functional) = 0.72 nM Agonist activity against human orexin 2 receptor; EC50; nM ChEMBL. 12467628
EC50 (functional) = 5.7 nM Agonist activity against human orexin 1 receptor; EC50; nM ChEMBL. 12467628
EC50 (functional) = 5.7 nM Agonist activity against human orexin 1 receptor; EC50; nM ChEMBL. 12467628
EC50 (functional) = 7.9 nM Agonist selectivity for orexin receptor 1 versus orexin receptor 2 ChEMBL. 12467628

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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