Detailed information for compound 1181582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.467 | Formula: C25H24F2N2O2
  • H donors: 2 H acceptors: 1 LogP: 4.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCNCC1)Nc1cccc(c1)OCc1ccc(cc1)c1cc(F)ccc1F
  • InChi: 1S/C25H24F2N2O2/c26-20-8-9-24(27)23(14-20)18-6-4-17(5-7-18)16-31-22-3-1-2-21(15-22)29-25(30)19-10-12-28-13-11-19/h1-9,14-15,19,28H,10-13,16H2,(H,29,30)
  • InChiKey: DNECXSXCEQHLFE-UHFFFAOYSA-N  


Substructure search Similarity search

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 coagulation factor X Starlite/ChEMBL 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
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.9288 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0042 0.9288 0.9288
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0042 0.9288 0.5
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.6398 0.5
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0042 0.9288 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0042 0.9288 0.9288
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.7818 0.7818
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.7818 0.5
Schistosoma mansoni inositol monophosphatase 0.0038 0.7818 0.7818
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0042 0.9288 0.9288
Schistosoma mansoni inositol monophosphatase 0.0038 0.7818 0.7818
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.7818 1
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.7818 0.7818
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0042 0.9288 1
Brugia malayi Inositol-1 0.0038 0.7818 0.7818
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0042 0.9288 1
Loa Loa (eye worm) inositol-1 0.0038 0.7818 0.7818
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0042 0.9288 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0042 0.9288 0.9288
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0042 0.9288 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0042 0.9288 0.9288
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0042 0.9288 0.9288
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0042 0.9288 0.9288
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0042 0.9288 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0042 0.9288 0.9288
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0042 0.9288 1
Echinococcus granulosus ubiquitin specific protease 41 0.0042 0.9288 0.9288
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.6398 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.7818 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.9288 0.9288

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 30 % Inhibition of bovine factor 2a at 250 uM by amydolitic assay ChEMBL. 19193009
Ki (binding) = 1.27 uM Inhibition of human factor 10a by amydolitic assay ChEMBL. 19193009

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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