Detailed information for compound 403362

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1345.6 | Formula: C62H100N22O12
  • H donors: 19 H acceptors: 12 LogP: -3.87 Rotable bonds: 50
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@]1(CCc2c(C1)cccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)C)CCCN=C(N)N
  • InChi: 1S/C62H100N22O12/c1-35(2)30-46(82-58(96)62(24-23-38-12-4-5-13-39(38)32-62)83-49(87)34-75-48(86)33-76-52(90)41(64)31-37-19-21-40(85)22-20-37)55(93)80-44(16-9-27-73-60(68)69)54(92)79-43(15-8-26-72-59(66)67)53(91)77-36(3)51(89)81-45(17-10-28-74-61(70)71)57(95)84-29-11-18-47(84)56(94)78-42(50(65)88)14-6-7-25-63/h4-5,12-13,19-22,35-36,41-47,85H,6-11,14-18,23-34,63-64H2,1-3H3,(H2,65,88)(H,75,86)(H,76,90)(H,77,91)(H,78,94)(H,79,92)(H,80,93)(H,81,89)(H,82,96)(H,83,87)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)/t36-,41+,42+,43+,44+,45+,46+,47+,62+/m1/s1
  • InChiKey: OFTCNSAONABMAO-UDZIJMSCSA-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
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References
Mus musculus opioid receptor, delta 1 Starlite/ChEMBL References
Rattus norvegicus Kappa opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 319 aa 21.9 %
Schistosoma japonicum Rhodopsin, putative Kappa opioid receptor   380 aa 352 aa 22.2 %
Onchocerca volvulus Kappa opioid receptor   380 aa 313 aa 26.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Kappa opioid receptor   380 aa 335 aa 23.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Kappa opioid receptor   380 aa 408 aa 23.5 %
Echinococcus granulosus neuropeptide receptor Kappa opioid receptor   380 aa 315 aa 26.0 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Kappa opioid receptor   380 aa 387 aa 25.1 %
Echinococcus multilocularis allatostatin A receptor Kappa opioid receptor   380 aa 319 aa 27.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Kappa opioid receptor   380 aa 359 aa 25.3 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 332 aa 20.5 %
Echinococcus granulosus orexin receptor type 2 Kappa opioid receptor   380 aa 381 aa 23.1 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Kappa opioid receptor   380 aa 352 aa 19.3 %
Echinococcus multilocularis orexin receptor type 2 Kappa opioid receptor   380 aa 381 aa 22.6 %
Echinococcus multilocularis neuropeptide receptor Kappa opioid receptor   380 aa 315 aa 26.3 %
Echinococcus granulosus allatostatin A receptor Kappa opioid receptor   380 aa 320 aa 28.1 %
Onchocerca volvulus Mitogen-activated protein kinase kinase kinase 8 homolog Kappa opioid receptor   380 aa 384 aa 20.3 %
Brugia malayi GnHR receptor homolog Kappa opioid receptor   380 aa 345 aa 20.0 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Kappa opioid receptor   380 aa 347 aa 22.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Kappa opioid receptor   380 aa 313 aa 26.8 %
Onchocerca volvulus Kappa opioid receptor   380 aa 344 aa 24.4 %
Onchocerca volvulus Kappa opioid receptor   380 aa 403 aa 26.3 %
Onchocerca volvulus Phosphoinositide 3-kinase adapter subunit homolog Kappa opioid receptor   380 aa 332 aa 23.5 %
Onchocerca volvulus Kappa opioid receptor   380 aa 313 aa 20.8 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Brugia malayi ORL1-like opioid receptor Kappa opioid receptor   380 aa 335 aa 24.5 %
Schistosoma mansoni rhodopsin-like orphan GPCR Kappa opioid receptor   380 aa 363 aa 22.9 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Kappa opioid receptor   380 aa 310 aa 20.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Kappa opioid receptor   380 aa 337 aa 25.8 %
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 25.5 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Onchocerca volvulus Programmed cell death protein 5 homolog Kappa opioid receptor   380 aa 353 aa 23.2 %
Onchocerca volvulus Phospholipase d-related homolog Kappa opioid receptor   380 aa 309 aa 19.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glutamate receptor 0.0064 0.0376 0.5931
Schistosoma mansoni metabotropic glutamate receptor 0.0531 0.827 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0634 1
Brugia malayi metabotropic glutamate receptor type 2 0.0079 0.0634 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 573 nM Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1 ChEMBL. 12954053
EC50 (functional) = 573 nM Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1 ChEMBL. 12954053
Ki (binding) = 9.54 nM Binding affinity of the compound towards rat Opioid receptor kappa 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-diprenorphine as radioligand ChEMBL. 12954053
Ki (binding) = 9.54 nM Binding affinity of the compound towards rat Opioid receptor kappa 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-diprenorphine as radioligand ChEMBL. 12954053
Ki (binding) = 88.3 nM Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DAMGO ChEMBL. 12954053
Ki (binding) = 88.3 nM Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DAMGO ChEMBL. 12954053
Ki (binding) > 10000 nM Binding affinity of the compound towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand ChEMBL. 12954053
Ki (binding) > 10000 nM Binding affinity of the compound towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand ChEMBL. 12954053
Ki ratio (binding) Selectivity of the compound for kappa/Mu/Delta receptors was determined; 1/9.3/>1050 ChEMBL. 12954053
Ki ratio (binding) 0 Selectivity of the compound for kappa/Mu/Delta receptors was determined; 1/9.3/>1050 ChEMBL. 12954053
Max response (functional) = 74 % Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1 at 10 uM relative to 100 nM Dyn A-(1-13)NH(2) ChEMBL. 12954053
Max response (functional) = 74 % Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1 at 10 uM relative to 100 nM Dyn A-(1-13)NH(2) ChEMBL. 12954053

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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