Detailed information for compound 1809637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 304.384 | Formula: C17H24N2O3
  • H donors: 3 H acceptors: 3 LogP: 1.5 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](C(C)C)N[C@@H]1[C@@H](O)C(C)(C)Oc2c1cc(cc2)C#N
  • InChi: 1S/C17H24N2O3/c1-10(2)13(9-20)19-15-12-7-11(8-18)5-6-14(12)22-17(3,4)16(15)21/h5-7,10,13,15-16,19-21H,9H2,1-4H3/t13-,15+,16-/m1/s1
  • InChiKey: LUDUBZUOROCVBO-VNQPRFMTSA-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 tyrosine kinase 0.0444 0.0385 0.0305
Echinococcus granulosus tyrosine protein kinase otk 0.0384 0.0277 0.0286
Schistosoma mansoni roundabout 0.0384 0.0277 0.0194
Brugia malayi Prion-like- 0.0384 0.0277 0.0196
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.028 0.0091 0.0091
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0277 0.0196
Echinococcus granulosus fibroblast growth factor receptor 4 0.5664 0.9699 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.028 0.0091 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0277 0.0196
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0384 0.0277 0.0286
Loa Loa (eye worm) TK protein kinase 0.5832 1 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.028 0.0091 0.5
Schistosoma mansoni cell adhesion molecule 0.0384 0.0277 0.0194
Echinococcus granulosus lachesin 0.0384 0.0277 0.0286
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Echinococcus granulosus peroxidasin 0.0384 0.0277 0.0286
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.028 0.0091 0.0094
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Schistosoma mansoni septate junction protein 0.0384 0.0277 0.0194
Toxoplasma gondii hypothetical protein 0.028 0.0091 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0384 0.0277 0.0286
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.176 0.2733 0.2818
Echinococcus granulosus roundabout 2 0.0384 0.0277 0.0286
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0384 0.0277 0.1015
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0384 0.0277 0.0286
Echinococcus multilocularis roundabout 2 0.0384 0.0277 0.0286
Echinococcus granulosus contactin 0.0384 0.0277 0.0286
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.028 0.0091 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0277 0.0196
Brugia malayi nicalin 0.028 0.0091 0.0008
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0384 0.0277 0.0286
Leishmania major hypothetical protein, conserved 0.028 0.0091 0.5
Mycobacterium tuberculosis Conserved protein 0.028 0.0091 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.028 0.0091 0.0091
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.176 0.2733 0.2818
Loa Loa (eye worm) hypothetical protein 0.028 0.0091 0.0091
Brugia malayi FXNA 0.028 0.0091 0.0008
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0384 0.0277 0.0286
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0277 0.0196
Echinococcus multilocularis roundabout 2 0.0384 0.0277 0.0286
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.028 0.0091 0.0094
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0384 0.0277 0.0194
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0384 0.0277 0.0277
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.028 0.0091 0.5
Toxoplasma gondii peptidase, M28 family protein 0.028 0.0091 0.5
Mycobacterium ulcerans hypothetical protein 0.028 0.0091 0.5
Brugia malayi Peptidase family M28 containing protein 0.176 0.2733 0.2672
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0384 0.0277 0.0277
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0384 0.0277 0.0194
Echinococcus granulosus hemicentin 1 0.0384 0.0277 0.0286
Echinococcus multilocularis tyrosine protein kinase otk 0.0384 0.0277 0.0286
Echinococcus multilocularis fibroblast growth factor receptor 4 0.5664 0.9699 1
Onchocerca volvulus Glutaminyl cyclase homolog 0.176 0.2733 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0277 0.0196
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.5664 0.9699 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0277 0.0196
Schistosoma mansoni septate junction protein 0.0384 0.0277 0.0194
Schistosoma mansoni neuroglian 0.0384 0.0277 0.0194
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0277 0.0196
Onchocerca volvulus 0.028 0.0091 0.0334
Echinococcus multilocularis roundabout 2 0.0384 0.0277 0.0286
Brugia malayi leucyl aminopeptidase 0.028 0.0091 0.0008
Echinococcus multilocularis hemicentin 1 0.0384 0.0277 0.0286
Echinococcus granulosus neuroglian 0.0384 0.0277 0.0286
Schistosoma mansoni tyrosine kinase 0.5664 0.9699 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.028 0.0091 0.0094
Echinococcus multilocularis neuroglian 0.0384 0.0277 0.0286
Onchocerca volvulus Fxna peptidase homolog 0.028 0.0091 0.0334
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0384 0.0277 0.0286
Trichomonas vaginalis conserved hypothetical protein 0.028 0.0091 0.5
Echinococcus multilocularis hemicentin 1 0.0384 0.0277 0.0286
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.5664 0.9699 1
Onchocerca volvulus Fxna peptidase homolog 0.028 0.0091 0.0334
Schistosoma mansoni cell adhesion molecule 0.0384 0.0277 0.0194
Echinococcus multilocularis lachesin 0.0384 0.0277 0.0286
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.028 0.0091 0.5
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.176 0.2733 0.2749
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0384 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.028 0.0091 0.0091
Trypanosoma brucei glutaminyl cyclase, putative 0.028 0.0091 0.5
Trichomonas vaginalis conserved hypothetical protein 0.028 0.0091 0.5
Echinococcus granulosus roundabout 2 0.0384 0.0277 0.0286
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.028 0.0091 0.0094
Echinococcus granulosus roundabout 2 0.0384 0.0277 0.0286
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Onchocerca volvulus Fxna peptidase homolog 0.028 0.0091 0.0334
Schistosoma mansoni cell adhesion molecule 0.0384 0.0277 0.0194
Leishmania major glutaminyl cyclase, putative 0.028 0.0091 0.5
Echinococcus multilocularis peroxidasin 0.0384 0.0277 0.0286
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0276 0.0083 0.0083
Brugia malayi Peroxidasin 0.0384 0.0277 0.0196
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0277 0.0196
Schistosoma mansoni nephrin 0.0384 0.0277 0.0194
Loa Loa (eye worm) hypothetical protein 0.028 0.0091 0.0091
Schistosoma mansoni titin 0.0384 0.0277 0.0194
Loa Loa (eye worm) hypothetical protein 0.0384 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.176 0.2733 0.2733
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0384 0.0277 0.0277
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.028 0.0091 0.0094
Trichomonas vaginalis conserved hypothetical protein 0.028 0.0091 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0277 0.0196

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 3.99 SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay. Same assay as CHEMBL914418 ChEMBL. No reference

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

No literature references available for this target.

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