Detailed information for compound 1634845

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 205.253 | Formula: C12H15NO2
  • H donors: 2 H acceptors: 2 LogP: 3.48 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCNc1ccccc1C(=O)O)C
  • InChi: 1S/C12H15NO2/c1-9(2)7-8-13-11-6-4-3-5-10(11)12(14)15/h3-7,13H,8H2,1-2H3,(H,14,15)
  • InChiKey: QHZUFCCMLISMJJ-UHFFFAOYSA-N  

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
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0377 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0377 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0377 1 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0377 1 1
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0339 0.8298 0.4414
Entamoeba histolytica protein kinase, putative 0.031 0.6953 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0377 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0377 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0158 0 0.5
Echinococcus granulosus lysosomal protective protein 0.0377 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0377 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0377 1 1
Echinococcus multilocularis lysosomal protective protein 0.0377 1 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0377 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0377 1 0.5
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0158 0 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0377 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0377 1 0.5
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0339 0.8298 0.4414
Entamoeba histolytica protein kinase, putative 0.031 0.6953 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human farnesoid X receptor expressed in human HepG2 cells after 24 hrs by dual-luciferase assay relative to control ChEMBL. 22472691
FC (functional) = 0.816 Agonist activity at human farnesoid X receptor expressed in human HepG2 cells at 5 uM after 24 hrs by dual-luciferase assay relative to control ChEMBL. 22472691
FC (functional) = 0.821 Agonist activity at human farnesoid X receptor expressed in human HepG2 cells at 0.1 uM after 24 hrs by dual-luciferase assay relative to control ChEMBL. 22472691
FC (functional) = 0.885 Agonist activity at human farnesoid X receptor expressed in human HepG2 cells at 1 uM after 24 hrs by dual-luciferase assay relative to control ChEMBL. 22472691
FC (functional) = 1.248 Agonist activity at human farnesoid X receptor expressed in human HepG2 cells at 10 uM after 24 hrs by dual-luciferase assay relative to control ChEMBL. 22472691
FC (functional) = 1.635 Agonist activity at human farnesoid X receptor expressed in human HepG2 cells at 25 uM after 24 hrs by dual-luciferase assay relative to control ChEMBL. 22472691
FC (functional) = 2.225 Agonist activity at human farnesoid X receptor expressed in human HepG2 cells at 50 uM after 24 hrs by dual-luciferase assay relative to control ChEMBL. 22472691
FC (functional) = 3.41 Agonist activity at human farnesoid X receptor expressed in human HepG2 cells at 100 uM after 24 hrs by dual-luciferase assay relative to control ChEMBL. 22472691

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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