Detailed information for compound 920410

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.49 | Formula: C21H31N3O
  • H donors: 0 H acceptors: 1 LogP: 3.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCN(C(=O)c1cn(c2c1cccc2)CC1CCCCC1)C)C
  • InChi: 1S/C21H31N3O/c1-22(2)13-14-23(3)21(25)19-16-24(15-17-9-5-4-6-10-17)20-12-8-7-11-18(19)20/h7-8,11-12,16-17H,4-6,9-10,13-15H2,1-3H3
  • InChiKey: BXYNHIHRWDYYSV-UHFFFAOYSA-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 cannabinoid receptor 1 (brain) Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax DNA topoisomerase II, putative 0.013 0.0396 1
Loa Loa (eye worm) TOPoisomerase family member 0.013 0.0396 0.0332
Loa Loa (eye worm) carboxylesterase 0.038 0.1528 0.1471
Loa Loa (eye worm) hypothetical protein 0.038 0.1528 0.1471
Onchocerca volvulus 0.038 0.1528 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.038 0.1528 0.1179
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.038 0.1528 1
Echinococcus granulosus acetylcholinesterase 0.2246 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.038 0.1528 0.1179
Echinococcus multilocularis acetylcholinesterase 0.2246 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.038 0.1528 0.1179
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.038 0.1528 1
Onchocerca volvulus 0.038 0.1528 1
Echinococcus multilocularis para nitrobenzyl esterase 0.038 0.1528 0.1179
Echinococcus multilocularis neuroligin 0.038 0.1528 0.1179
Loa Loa (eye worm) acetylcholinesterase 1 0.2246 1 1
Leishmania major DNA topoisomerase ii 0.0117 0.0337 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0202 0.0136
Mycobacterium tuberculosis Carboxylesterase LipT 0.038 0.1528 1
Loa Loa (eye worm) hypothetical protein 0.038 0.1528 0.1471
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2246 1 1
Brugia malayi Carboxylesterase family protein 0.2246 1 1
Plasmodium falciparum DNA topoisomerase 2 0.013 0.0396 1
Loa Loa (eye worm) hypothetical protein 0.2246 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0117 0.0337 1
Loa Loa (eye worm) carboxylesterase 0.038 0.1528 0.1471
Echinococcus multilocularis acetylcholinesterase 0.2246 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.038 0.1528 0.1179
Schistosoma mansoni neuroligin 3 (S09 family) 0.038 0.1528 0.1179
Loa Loa (eye worm) hypothetical protein 0.038 0.1528 0.1471
Giardia lamblia DNA topoisomerase II 0.0124 0.037 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.038 0.1528 0.1179
Schistosoma mansoni gliotactin 0.038 0.1528 0.1179
Chlamydia trachomatis DNA gyrase subunit B 0.0071 0.0126 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.038 0.1528 0.1179
Brugia malayi Carboxylesterase family protein 0.038 0.1528 0.1179
Schistosoma mansoni acetylcholinesterase 0.038 0.1528 0.1179
Loa Loa (eye worm) hypothetical protein 0.2246 1 1
Echinococcus granulosus neuroligin 0.038 0.1528 0.1179
Toxoplasma gondii DNA topoisomerase 2, putative 0.013 0.0396 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0117 0.0337 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.038 0.1528 1
Trichomonas vaginalis spcc417.12 protein, putative 0.038 0.1528 1
Onchocerca volvulus 0.038 0.1528 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0117 0.0337 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.038 0.1528 0.1179
Brugia malayi Carboxylesterase family protein 0.038 0.1528 0.1179
Loa Loa (eye worm) hypothetical protein 0.038 0.1528 0.1471
Mycobacterium ulcerans carboxylesterase, LipT 0.038 0.1528 1
Echinococcus multilocularis carboxylesterase 5A 0.2246 1 1
Loa Loa (eye worm) carboxylesterase 0.2246 1 1
Loa Loa (eye worm) hypothetical protein 0.038 0.1528 0.1471
Trypanosoma cruzi DNA topoisomerase II, putative 0.0117 0.0337 1
Loa Loa (eye worm) hypothetical protein 0.038 0.1528 0.1471
Onchocerca volvulus 0.038 0.1528 1
Brugia malayi hypothetical protein 0.038 0.1528 0.1179
Echinococcus granulosus BC026374 protein S09 family 0.038 0.1528 0.1179
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.0202 0.0136
Entamoeba histolytica DNA topoisomerase II, putative 0.013 0.0396 0.5
Onchocerca volvulus 0.038 0.1528 1
Echinococcus granulosus carboxylesterase 5A 0.2246 1 1
Brugia malayi Carboxylesterase family protein 0.038 0.1528 0.1179
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.038 0.1528 0.1471
Brugia malayi Carboxylesterase family protein 0.038 0.1528 0.1179
Echinococcus granulosus acetylcholinesterase 0.2246 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.038 0.1528 0.1179

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 5.5 Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay ChEMBL. No reference

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

No literature references available for this target.

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