Detailed information for compound 1513628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.398 | Formula: C20H21N3O4
  • H donors: 2 H acceptors: 5 LogP: 4.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-]
  • InChi: 1S/C20H21N3O4/c1-13-10-11-16(23(26)27)18-19(13)22-15-8-5-4-7-14(15)20(18)21-12-6-2-3-9-17(24)25/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3,(H,21,22)(H,24,25)
  • InChiKey: BKJOPKQJSAIKCA-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
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0114 0.1516 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0319 0.46 1
Loa Loa (eye worm) brahma associated protein 0.0319 0.46 1
Chlamydia trachomatis DNA topoisomerase I 0.0319 0.46 0.5
Schistosoma mansoni brg-1 associated factor 0.0319 0.46 1
Schistosoma mansoni hypothetical protein 0.0319 0.46 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0114 0.1516 1
Brugia malayi brahma associated protein 60 kDa 0.0319 0.46 1
Schistosoma mansoni hypothetical protein 0.0319 0.46 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0114 0.1516 0.3295
Schistosoma mansoni hypothetical protein 0.0114 0.1516 0.0643
Schistosoma mansoni fusion 0.0114 0.1516 0.0643
Trypanosoma brucei hypothetical protein, conserved 0.0114 0.1516 1
Echinococcus granulosus SWI:SNF matrix associated 0.0319 0.46 0.3635
Trypanosoma cruzi hypothetical protein, conserved 0.0114 0.1516 1
Leishmania major hypothetical protein, conserved 0.0114 0.1516 1
Schistosoma mansoni TRABID protein (C64 family) 0.0114 0.1516 0.0643
Echinococcus multilocularis SWI:SNF matrix associated 0.0319 0.46 0.3635
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0114 0.1516 0.0643
Loa Loa (eye worm) hypothetical protein 0.0114 0.1516 0.3295
Schistosoma mansoni RNA binding protein 0.0114 0.1516 0.0643
Trypanosoma brucei hypothetical protein, conserved 0.0114 0.1516 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0114 0.1516 1
Brugia malayi brahma associated protein 60 kDa 0.0319 0.46 1
Plasmodium vivax hypothetical protein, conserved 0.0319 0.46 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0319 0.46 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0114 0.1516 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0114 0.1516 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.1516 0.3295
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0319 0.46 0.3635
Loa Loa (eye worm) hypothetical protein 0.0099 0.1304 0.2835
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0319 0.46 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0319 0.46 1
Brugia malayi YY1-associated factor 2 0.0114 0.1516 0.3295
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0114 0.1516 0.3295
Leishmania major hypothetical protein, conserved 0.0114 0.1516 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0114 0.1516 1
Schistosoma mansoni hypothetical protein 0.0319 0.46 1
Chlamydia trachomatis SWIB complex protein 0.0319 0.46 0.5
Onchocerca volvulus 0.0319 0.46 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.1516 0.3295
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0114 0.1516 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0319 0.46 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.1516 0.3295
Trypanosoma cruzi WLM domain containing protein, putative 0.0114 0.1516 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0319 0.46 0.3635
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0319 0.46 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0319 0.46 0.3635
Schistosoma mansoni zinc finger protein 0.0114 0.1516 0.0643
Trichomonas vaginalis conserved hypothetical protein 0.0319 0.46 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0319 0.46 1
Leishmania major hypothetical protein, conserved 0.0114 0.1516 1
Onchocerca volvulus 0.0114 0.1516 0.0643
Onchocerca volvulus 0.0114 0.1516 0.0643
Leishmania major hypothetical protein, conserved 0.0114 0.1516 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0114 0.1516 0.3295
Onchocerca volvulus 0.0114 0.1516 0.0643
Trypanosoma cruzi hypothetical protein, conserved 0.0114 0.1516 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.1516 0.3295
Echinococcus multilocularis SWI:SNF matrix associated 0.0319 0.46 0.3635
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0114 0.1516 0.3295
Trypanosoma cruzi hypothetical protein, conserved 0.0114 0.1516 1
Leishmania major hypothetical protein, conserved 0.0114 0.1516 1
Onchocerca volvulus 0.0114 0.1516 0.0643
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0114 0.1516 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17.5 uM Anticancer activity against human HL60 cells assessed as cell viability by MTT assay ChEMBL. 21425770
IC50 (functional) = 18.7 uM Anticancer activity against human A549 cells assessed as cell viability by MTT assay ChEMBL. 21425770

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21425770

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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