Detailed information for compound 377092

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2896.31 | Formula: C125H215N43O36
  • H donors: 40 H acceptors: 37 LogP: -13.36 Rotable bonds: 122
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[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)O)CC(C)C)[C@H](O)C)CC(C)C)[C@H](CC)C)C)C)Cc1c[nH]cn1)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)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)C)CC(C)C)CCC(=O)N)C
  • InChi: 1S/C125H215N43O36/c1-20-65(14)98(118(199)159-79(44-61(6)7)115(196)165-99(69(18)171)119(200)161-83(122(203)204)46-63(10)11)164-96(179)54-141-100(181)66(15)147-101(182)67(16)149-111(192)80(48-70-50-137-58-146-70)158-114(195)81(49-92(130)175)152-94(177)52-143-105(186)84(56-169)162-102(183)68(17)148-107(188)75(32-35-90(128)173)156-117(198)88(47-64(12)13)166(19)120(201)82(45-62(8)9)160-109(190)73(28-23-39-140-125(135)136)153-110(191)76(33-36-91(129)174)155-113(194)78(43-60(4)5)157-108(189)72(27-22-38-139-124(133)134)150-93(176)51-142-104(185)74(31-34-89(127)172)154-112(193)77(42-59(2)3)151-95(178)53-144-116(197)86-29-24-41-168(86)121(202)87-30-25-40-167(87)97(180)55-145-106(187)85(57-170)163-103(184)71(126)26-21-37-138-123(131)132/h50,58-69,71-88,98-99,169-171H,20-49,51-57,126H2,1-19H3,(H2,127,172)(H2,128,173)(H2,129,174)(H2,130,175)(H,137,146)(H,141,181)(H,142,185)(H,143,186)(H,144,197)(H,145,187)(H,147,182)(H,148,188)(H,149,192)(H,150,176)(H,151,178)(H,152,177)(H,153,191)(H,154,193)(H,155,194)(H,156,198)(H,157,189)(H,158,195)(H,159,199)(H,160,190)(H,161,200)(H,162,183)(H,163,184)(H,164,179)(H,165,196)(H,203,204)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t65-,66-,67-,68-,69+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,98-,99-/m0/s1
  • InChiKey: JRLBCDXVFHFFMD-XAUMLQPOSA-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 1 Starlite/ChEMBL References
Homo sapiens hypocretin (orexin) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma mansoni 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative 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
Brugia malayi Steroid receptor seven-up type 2 0.0255 1 1
Brugia malayi nuclear receptor NHR-88 0.0255 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0255 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0255 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0255 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0255 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0255 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0255 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0135 0.0518 0.0518
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0135 0.0518 0.0518
Echinococcus multilocularis FTZ F1 alpha 0.0255 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0255 1 1
Brugia malayi nuclear hormone receptor 0.0255 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0255 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0255 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0255 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0255 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0255 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0255 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0255 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0255 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0255 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0255 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0255 1 1
Loa Loa (eye worm) hypothetical protein 0.0255 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0255 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0255 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0255 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0255 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0255 1 1
Loa Loa (eye worm) hypothetical protein 0.0255 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0255 1 1
Echinococcus granulosus FTZ F1 alpha 0.0255 1 1
Loa Loa (eye worm) hypothetical protein 0.0255 1 1
Onchocerca volvulus 0.0255 1 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0255 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0255 1 1
Loa Loa (eye worm) hypothetical protein 0.0255 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0255 1 1
Schistosoma mansoni coup transcription factor 0.0255 1 1
Loa Loa (eye worm) hypothetical protein 0.0255 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0255 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0255 1 1
Schistosoma mansoni nuclear hormone receptor 0.0255 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0255 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0255 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0255 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0255 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0135 0.0518 0.0518
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0255 1 1
Brugia malayi steroid hormone receptor 0.0255 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0255 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0255 1 1
Loa Loa (eye worm) hypothetical protein 0.0255 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0255 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0255 1 1
Loa Loa (eye worm) hypothetical protein 0.0255 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0255 1 1
Schistosoma mansoni thyroid hormone receptor 0.0255 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0255 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0255 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0255 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0255 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0255 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0255 1 1
Loa Loa (eye worm) hypothetical protein 0.0255 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0255 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0255 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0255 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0255 1 1
Schistosoma mansoni thyroid hormone receptor 0.0255 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0135 0.0518 0.0518
Echinococcus granulosus ecdysone induced protein 78C 0.0255 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0255 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.25 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 0.25 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 0.78 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 0.78 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
Ratio (binding) = 3.1 Ratio of orexin-1 receptor to orexin-2 receptor in human ChEMBL. 14971895

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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