Detailed information for compound 439423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.543 | Formula: C26H31N3O3
  • H donors: 0 H acceptors: 1 LogP: 3.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OCCN1CCCCC1)N1C(=O)c2c(C1C)n(c1c2cccc1)C
  • InChi: 1S/C26H31N3O3/c1-18-25-24(20-9-5-6-10-21(20)27(25)2)26(30)29(18)19-11-12-22(31-3)23(17-19)32-16-15-28-13-7-4-8-14-28/h5-6,9-12,17-18H,4,7-8,13-16H2,1-3H3
  • InChiKey: CZLWVNMLZYHWCT-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 1
Brugia malayi Fatty acid desaturase family protein 0.0331 0.2072 0.259
Onchocerca volvulus 0.1585 1 1
Brugia malayi Delta5 fatty acid desaturase 0.0331 0.2072 0.259
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 1
Trichomonas vaginalis helicase, putative 0.0007 0.0019 1
Mycobacterium ulcerans hypothetical protein 0.0331 0.2072 0.5
Echinococcus multilocularis cpg binding protein 0.003 0.017 0.0578
Mycobacterium ulcerans hypothetical protein 0.0331 0.2072 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0331 0.2072 0.805
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 1
Schistosoma mansoni cpg binding protein 0.0029 0.016 0.0608
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0331 0.2072 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.1254 0.7905 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.016 0.016
Loa Loa (eye worm) fatty acid desaturase 0.0331 0.2072 0.259
Schistosoma mansoni hypothetical protein 0.041 0.2569 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0023 0.0074
Echinococcus granulosus cpg binding protein 0.003 0.017 0.0578
Trypanosoma cruzi fatty acid desaturase, putative 0.1254 0.7905 0.7358
Echinococcus multilocularis dnaJ subfamily B 0.041 0.2569 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 1
Echinococcus granulosus Fatty acid desaturase type 1 0.0331 0.2072 0.805
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0331 0.2072 0.5
Echinococcus granulosus dnaJ subfamily B 0.041 0.2569 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0331 0.2072 0.5
Schistosoma mansoni cpg binding protein 0.003 0.017 0.0648
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0331 0.2072 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 1
Brugia malayi Fatty acid desaturase family protein 0.0331 0.2072 0.259
Trypanosoma cruzi fatty acid desaturase, putative 0.1585 1 1
Onchocerca volvulus 0.0331 0.2072 0.1944
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0331 0.2072 0.805
Schistosoma mansoni cpg binding protein 0.003 0.017 0.0648
Trypanosoma brucei fatty acid desaturase, putative 0.1585 1 1
Brugia malayi CXXC zinc finger family protein 0.0029 0.016 0.0161
Schistosoma mansoni fatty acid desaturase 0.0331 0.2072 0.8064
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0331 0.2072 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0019 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0331 0.2072 0.5
Brugia malayi acyl-CoA desaturase 0.1254 0.7905 1
Loa Loa (eye worm) FAT-3 protein 0.0331 0.2072 0.259
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0331 0.2072 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.1254 0.7905 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0019 1
Onchocerca volvulus 0.1585 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 1
Leishmania major fatty-acid desaturase, putative 0.1585 1 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0331 0.2072 0.805
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0034 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0019 1
Loa Loa (eye worm) fatty acid desaturase 0.0331 0.2072 0.259
Mycobacterium tuberculosis Probable conserved membrane protein 0.0331 0.2072 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.1254 0.7905 0.7358
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0019 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0331 0.2072 0.805
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1254 0.7905 0.5
Loa Loa (eye worm) hypothetical protein 0.0331 0.2072 0.259
Mycobacterium ulcerans electron transfer protein FdxB 0.0331 0.2072 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0364 0.1403
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0034 0.0044

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human 5HT2B receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) Agonist activity at human 5HT2C receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) Agonist activity at human 5HT2A receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) 0 Agonist activity at human 5HT2A receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) 0 Agonist activity at human 5HT2B receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Activity (functional) 0 Agonist activity at human 5HT2C receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM ChEMBL. 17079142
Log Ki (binding) Displacement of [3H]5HT from human 5HT2B receptor expressed in HEK293 cells ChEMBL. 17079142
Log Ki (binding) Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells ChEMBL. 17079142
Log Ki (binding) Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells ChEMBL. 17079142
Log Ki (binding) 0 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells ChEMBL. 17079142
Log Ki (binding) 0 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cells ChEMBL. 17079142
Log Ki (binding) 0 Displacement of [3H]5HT from human 5HT2B receptor expressed in HEK293 cells ChEMBL. 17079142

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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