Detailed information for compound 1047026

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.437 | Formula: C19H27N3O
  • H donors: 0 H acceptors: 1 LogP: 3.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1ccc(cc1)c1occ(n1)CN1CCN(CC1)C
  • InChi: 1S/C19H27N3O/c1-3-4-5-16-6-8-17(9-7-16)19-20-18(15-23-19)14-22-12-10-21(2)11-13-22/h6-9,15H,3-5,10-14H2,1-2H3
  • InChiKey: SKUPSEUCRGVKMZ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0114 0.36 1
Echinococcus multilocularis adam 0.0078 0.2159 0.5999
Loa Loa (eye worm) hypothetical protein 0.0086 0.2478 0.2085
Trypanosoma brucei hypothetical protein, conserved 0.0213 0.7619 0.5
Leishmania major hypothetical protein, conserved 0.0213 0.7619 1
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0037 0.0498 0.1383
Mycobacterium tuberculosis Conserved protein 0.0025 0 0.5
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0025 0 0.5
Mycobacterium tuberculosis Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase) 0.0025 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0213 0.7619 1
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0114 0.36 1
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0078 0.2159 0.5357
Loa Loa (eye worm) hypothetical protein 0.0078 0.2159 0.1749
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0037 0.0498 0.1383
Echinococcus granulosus adam 0.0078 0.2159 0.5999
Loa Loa (eye worm) angiogenesis inhibito 0.0042 0.0718 0.0232
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3841 0.3518
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0025 0 0.5
Brugia malayi ADAMTS-like protease 0.0084 0.238 0.1981
Trypanosoma cruzi hypothetical protein, conserved 0.0213 0.7619 1
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3841 0.3518
Loa Loa (eye worm) hypothetical protein 0.0272 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.067 0.0181
Mycobacterium ulcerans hypothetical protein 0.0025 0 0.5
Brugia malayi hypothetical protein 0.0078 0.2159 0.1749
Brugia malayi angiogenesis inhibito 0.0084 0.238 0.1981
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0114 0.36 1
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0025 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0025 0 0.5
Onchocerca volvulus Papilin homolog 0.0086 0.2478 0.5
Brugia malayi MH2 domain containing protein 0.012 0.3841 0.3518
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.0025 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.22 ug/ml DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro ChEMBL. No reference
IC50 = 3.75 ug/ml DNDI: Cytotoxicity against L929 mouse fibroblasts, 72 hour. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei ChEMBL23
Mus musculus ChEMBL23
Trypanosoma brucei gambiense

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.