Detailed information for compound 1719758

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.535 | Formula: C22H37NO2
  • H donors: 2 H acceptors: 2 LogP: 6.63 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCCC(=O)NCC(c1ccccc1)O
  • InChi: 1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(25)23-19-21(24)20-16-13-12-14-17-20/h12-14,16-17,21,24H,2-11,15,18-19H2,1H3,(H,23,25)
  • InChiKey: QGVDAFRQTLZCAZ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Schistosoma mansoni tar DNA-binding protein 0.013 0.6682 0.6682
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.015 0.8075 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.4787 0.7163
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.4787 0.7163
Echinococcus multilocularis tar DNA binding protein 0.013 0.6682 0.6682
Mycobacterium ulcerans hypothetical protein 0.015 0.8075 0.5
Brugia malayi RNA recognition motif domain containing protein 0.013 0.6682 1
Echinococcus multilocularis alkaline phosphatase 0.0178 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.4787 0.7163
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.013 0.6682 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.4787 0.7163
Schistosoma mansoni alkaline phosphatase 0.0178 1 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.015 0.8075 0.5
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0178 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.109 0.109
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.109 0.109
Schistosoma mansoni hypothetical protein 0.007 0.2571 0.2571
Loa Loa (eye worm) TAR-binding protein 0.013 0.6682 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.007 0.2571 0.3848
Schistosoma mansoni alkaline phosphatase 0.0178 1 1
Brugia malayi RNA binding protein 0.013 0.6682 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.109 0.109
Echinococcus granulosus tar DNA binding protein 0.013 0.6682 0.6682
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.2571 0.3848
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.109 0.109
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0178 1 1
Loa Loa (eye worm) RNA binding protein 0.013 0.6682 1
Schistosoma mansoni hypothetical protein 0.0093 0.4132 0.4132
Echinococcus granulosus alkaline phosphatase 0.0178 1 1
Brugia malayi TAR-binding protein 0.013 0.6682 1
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0178 1 1
Schistosoma mansoni tar DNA-binding protein 0.013 0.6682 0.6682
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0178 1 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.015 0.8075 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.109 0.1631
Schistosoma mansoni tar DNA-binding protein 0.013 0.6682 0.6682
Schistosoma mansoni tar DNA-binding protein 0.013 0.6682 0.6682
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.109 0.109
Schistosoma mansoni tar DNA-binding protein 0.013 0.6682 0.6682
Mycobacterium tuberculosis Probable aminotransferase 0.015 0.8075 0.5
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0178 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.109 0.1631
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.109 0.109
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.015 0.8075 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) >= 150 % Elevation of total ceramide level in human MDA-MB-231 cells at 50 uM after 24 hrs by LC-MS/MS analysis relative to control ChEMBL. 23312611
Inhibition (binding) Inhibition of recombinant human aCDase expressed in Sf9 cells using fluorescently-labeled acyl-NBD-C12-ceramide as substrate at 80 uM after 8 hrs by fluorescence assay ChEMBL. 22989912

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.

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