Detailed information for compound 84632

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.445 | Formula: C21H27NO2
  • H donors: 1 H acceptors: 2 LogP: 4.71 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)[C@]13CCCCC3[C@H](C2=O)N(CC1)CC1CCC1
  • InChi: 1S/C21H27NO2/c23-15-7-8-16-18(12-15)21-9-2-1-6-17(21)19(20(16)24)22(11-10-21)13-14-4-3-5-14/h7-8,12,14,17,19,23H,1-6,9-11,13H2/t17?,19-,21+/m0/s1
  • InChiKey: OOATVKPPMTVMQN-QJUSXVFHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 0.3205 1 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.0705 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0046 0.0646
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbC 0.3205 1 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0639 0.1953 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbB 0.3205 1 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0056 0.5
Plasmodium vivax SET domain protein, putative 0.0035 0.0056 0.5
Onchocerca volvulus 0.0275 0.081 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0056 0.1165
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0056 0.1165
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbA (arabinosylindolylacetylinositol synthase) 0.3205 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0056 0.0795
Brugia malayi Cytochrome P450 family protein 0.0046 0.0091 0.1292
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0046 0.0646
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0052 0.0034
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 0.3205 1 0.5
Schistosoma mansoni hypothetical protein 0.006 0.0136 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0056 0.0055
Brugia malayi intermediate filament protein 0.0031 0.0046 0.0646
Trichomonas vaginalis set domain proteins, putative 0.0275 0.081 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0046 0.0646
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbA 0.3205 1 0.5
Brugia malayi Pre-SET motif family protein 0.0035 0.0056 0.0795
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0046 0.0646
Onchocerca volvulus 0.0035 0.0056 0.0137
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0056 0.1165
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0056 0.1165
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 0.3205 1 0.5
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 0.3205 1 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0639 0.1953 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0056 0.0055
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0056 0.0055
Loa Loa (eye worm) cytochrome P450 family protein 0.0046 0.0091 0.1292
Loa Loa (eye worm) hypothetical protein 0.0031 0.0044 0.0621
Brugia malayi Pre-SET motif family protein 0.0242 0.0705 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.48 nM Inhibition of [3H]U69,593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane ChEMBL. 15055988
Ki (binding) = 3.3 nM Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane ChEMBL. 15055988
Ki (binding) = 260 nM Inhibition of [3H]-naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane ChEMBL. 15055988
Ratio (binding) = 7 Relative affinity for mu and kappa opioid receptors ChEMBL. 15055988
Ratio (binding) = 540 Relative affinity for delta and kappa opioid receptors ChEMBL. 15055988

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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