Detailed information for compound 78979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.636 | Formula: C27H42N2
  • H donors: 0 H acceptors: 0 LogP: 5.93 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C[C@H]2[C@@H](C1)C1(C(C2)c2ccccc2)CCN(CC1)C1CCC(CC1)C(C)C
  • InChi: 1S/C27H42N2/c1-20(2)21-9-11-24(12-10-21)29-15-13-27(14-16-29)25(22-7-5-4-6-8-22)17-23-18-28(3)19-26(23)27/h4-8,20-21,23-26H,9-19H2,1-3H3/t21?,23-,24?,25?,26+/m0/s1
  • InChiKey: FNTLZGSLCSXJMW-NKFFQIKASA-N  

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 opiate receptor-like 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.0624 1
Leishmania major hypothetical protein, conserved 0.0037 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0037 0 0.5
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0952 0.71 1
Onchocerca volvulus 0.0037 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1326 1 1
Trichomonas vaginalis esterase, putative 0.0037 0 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0037 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1326 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0624 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0237 0.155 0.2183
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0374 0.2613 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1326 1 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0952 0.71 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0374 0.2613 0.368
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0374 0.2613 0.2613
Onchocerca volvulus 0.0037 0 0.5
Onchocerca volvulus 0.0037 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0624 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.49 nM Binding affinity of the compound for human nociceptin (NOP) receptor using [3H]-N/OFQ as radioligand transfected into CHO cells ChEMBL. 14684324
Ki (binding) = 0.49 nM Binding affinity of the compound for human nociceptin (NOP) receptor using [3H]-N/OFQ as radioligand transfected into CHO cells ChEMBL. 14684324

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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