Detailed information for compound 1739599

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.538 | Formula: C27H29N3O2
  • H donors: 2 H acceptors: 2 LogP: 3.01 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1CCCN(C1)CCN/N=C/c1ccccc1c1ccc(cc1)c1ccccc1
  • InChi: 1S/C27H29N3O2/c31-27(32)25-10-6-17-30(20-25)18-16-28-29-19-24-9-4-5-11-26(24)23-14-12-22(13-15-23)21-7-2-1-3-8-21/h1-5,7-9,11-15,19,25,28H,6,10,16-18,20H2,(H,31,32)/b29-19+
  • InChiKey: FJPMFDMXCLEBTN-VUTHCHCSSA-N  


Substructure search Similarity search

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
Echinococcus granulosus tyrosine protein kinase Btk29A 0.011 0.0146 0.0142
Mycobacterium ulcerans oxidoreductase 0.0231 0.0505 0.0367
Brugia malayi Tyrosine-protein kinase abl-1 0.2069 0.5991 1
Schistosoma mansoni acetylcholinesterase 0.0115 0.0159 0.0161
Brugia malayi Carboxylesterase family protein 0.0115 0.0159 0.0259
Plasmodium falciparum topoisomerase I 0.098 0.2742 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0231 0.0505 0.0502
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0231 0.0505 0.0513
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0231 0.0505 0.0367
Brugia malayi Carboxylesterase family protein 0.0115 0.0159 0.0259
Echinococcus granulosus tyrosine protein kinase Fyn 0.011 0.0146 0.0142
Onchocerca volvulus 0.0115 0.0159 0.309
Echinococcus multilocularis growth factor receptor bound protein 2 0.0097 0.0105 0.0101
Brugia malayi Carboxylesterase family protein 0.0678 0.1841 0.3068
Echinococcus granulosus tyrosine protein kinase Fyn 0.011 0.0146 0.0142
Echinococcus granulosus lysosomal alpha glucosidase 0.0231 0.0506 0.0503
Onchocerca volvulus 0.0209 0.0441 0.8725
Brugia malayi Sex muscle abnormal protein 5 0.0097 0.0105 0.0169
Loa Loa (eye worm) hypothetical protein 0.0115 0.0159 0.0155
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0063 0.0004 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.0183 0.0186
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0115 0.0159 0.0161
Echinococcus multilocularis carboxylesterase 5A 0.0678 0.1841 0.1838
Echinococcus granulosus NCK adaptor protein 0.0097 0.0105 0.0101
Loa Loa (eye worm) carboxylesterase 0.0115 0.0159 0.0155
Echinococcus granulosus tyrosine protein kinase Src42A 0.011 0.0146 0.0142
Brugia malayi Carboxylesterase family protein 0.0115 0.0159 0.0259
Loa Loa (eye worm) hypothetical protein 0.0123 0.0183 0.018
Brugia malayi SRC-1 0.011 0.0146 0.0238
Echinococcus granulosus tyrosine protein kinase Src64B 0.011 0.0146 0.0142
Mycobacterium tuberculosis Possible oxidoreductase 0.0231 0.0505 0.0396
Schistosoma mansoni alpha-glucosidase 0.0209 0.0441 0.0448
Echinococcus multilocularis 0.0231 0.0505 0.0502
Brugia malayi Variant SH3 domain containing protein 0.0097 0.0105 0.0169
Echinococcus granulosus acetylcholinesterase 0.0678 0.1841 0.1838
Echinococcus granulosus neuroligin 0.0115 0.0159 0.0155
Toxoplasma gondii DNA topoisomerase I, putative 0.098 0.2742 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.011 0.0146 0.0142
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0231 0.0506 0.0503
Loa Loa (eye worm) carboxylesterase 0.0115 0.0159 0.0155
Echinococcus multilocularis tyrosine protein kinase Fyn 0.011 0.0146 0.0142
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0115 0.0159 0.0161
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0678 0.1841 0.1868
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0115 0.0159 0.0155
Plasmodium vivax topoisomerase I, putative 0.098 0.2742 1
Echinococcus granulosus para nitrobenzyl esterase 0.0115 0.0159 0.0155
Loa Loa (eye worm) carboxylesterase 0.0678 0.1841 0.1838
Schistosoma mansoni amine oxidase 0.0231 0.0505 0.0513
Schistosoma mansoni DNA topoisomerase type I 0.098 0.2742 0.2782
Loa Loa (eye worm) hypothetical protein 0.0115 0.0159 0.0155
Onchocerca volvulus 0.0115 0.0159 0.309
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.0183 0.0186
Echinococcus multilocularis c src tyrosine kinase 0.011 0.0146 0.0142
Onchocerca volvulus 0.0115 0.0159 0.309
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0231 0.0505 0.5
Echinococcus granulosus growth factor receptor bound protein 2 0.0097 0.0105 0.0101
Schistosoma mansoni alpha-glucosidase 0.0209 0.0441 0.0448
Schistosoma mansoni adapter molecule crk 0.0097 0.0105 0.0107
Schistosoma mansoni tyrosine kinase 0.011 0.0146 0.0148
Brugia malayi hypothetical protein 0.0115 0.0159 0.0259
Echinococcus granulosus tyrosine protein kinase Lyn 0.011 0.0146 0.0142
Echinococcus granulosus DNA topoisomerase 1 0.098 0.2742 0.2739
Loa Loa (eye worm) hypothetical protein 0.0115 0.0159 0.0155
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0123 0.0183 0.0186
Loa Loa (eye worm) hypothetical protein 0.0678 0.1841 0.1838
Brugia malayi Variant SH3 domain containing protein 0.0097 0.0105 0.0169
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0115 0.0159 0.0155
Loa Loa (eye worm) hypothetical protein 0.0231 0.0505 0.0502
Echinococcus multilocularis tyrosine protein kinase Src42A 0.011 0.0146 0.0142
Leishmania major DNA topoisomerase type IB small subunit 0.0246 0.0552 0.0308
Loa Loa (eye worm) hypothetical protein 0.0115 0.0159 0.0155
Schistosoma mansoni tyrosine kinase 0.011 0.0146 0.0148
Loa Loa (eye worm) hypothetical protein 0.0097 0.0105 0.0101
Echinococcus multilocularis para nitrobenzyl esterase 0.0115 0.0159 0.0155
Loa Loa (eye worm) hypothetical protein 0.0115 0.0159 0.0155
Brugia malayi Carboxylesterase family protein 0.0115 0.0159 0.0259
Loa Loa (eye worm) hypothetical protein 0.0231 0.0505 0.0502
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.011 0.0146 0.0142
Brugia malayi DNA topoisomerase I 0.098 0.2742 0.4573
Loa Loa (eye worm) hypothetical protein 0.0115 0.0159 0.0155
Echinococcus multilocularis acetylcholinesterase 0.0678 0.1841 0.1838
Schistosoma mansoni tyrosine kinase 0.0063 0.0004 0.0004
Schistosoma mansoni tyrosine kinase 0.0063 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0231 0.0505 0.0502
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.011 0.0146 0.0142
Echinococcus multilocularis tyrosine protein kinase Fgr 0.011 0.0146 0.0142
Echinococcus granulosus tyrosine protein kinase Fyn 0.011 0.0146 0.0142
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0123 0.0183 0.018
Echinococcus granulosus lysine specific histone demethylase 1A 0.0231 0.0505 0.0502
Schistosoma mansoni DNA topoisomerase type I 0.0734 0.2007 0.2036
Echinococcus multilocularis neuroligin 0.0115 0.0159 0.0155
Schistosoma mansoni growth factor receptor-bound protein 0.0097 0.0105 0.0107
Loa Loa (eye worm) DNA topoisomerase I 0.098 0.2742 0.2739
Loa Loa (eye worm) hypothetical protein 0.1294 0.368 0.3678
Echinococcus granulosus carboxylesterase 5A 0.0678 0.1841 0.1838
Schistosoma mansoni tyrosine kinase 0.011 0.0146 0.0148
Schistosoma mansoni amine oxidase 0.0231 0.0505 0.0513
Schistosoma mansoni BC026374 protein (S09 family) 0.0115 0.0159 0.0161
Echinococcus multilocularis BC026374 protein (S09 family) 0.0115 0.0159 0.0155
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3277 0.9597 1
Echinococcus multilocularis acetylcholinesterase 0.0678 0.1841 0.1838
Mycobacterium ulcerans monoamine oxidase 0.0231 0.0505 0.0367
Loa Loa (eye worm) hypothetical protein 0.0231 0.0505 0.0502
Loa Loa (eye worm) hypothetical protein 0.0678 0.1841 0.1838
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0734 0.2007 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.0159 0.0155
Schistosoma mansoni tyrosine kinase 0.3363 0.9854 1
Onchocerca volvulus 0.0115 0.0159 0.309
Loa Loa (eye worm) acetylcholinesterase 1 0.0678 0.1841 0.1838
Echinococcus multilocularis NCK adaptor protein 0.0097 0.0105 0.0101
Brugia malayi Glycosyl hydrolases family 31 protein 0.0231 0.0506 0.0839
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0115 0.0159 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0097 0.0105 0.0107
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3277 0.9597 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0231 0.0505 0.0502
Echinococcus multilocularis tyrosine protein kinase ABL1 0.3412 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.1391 0.3968 0.3966
Echinococcus multilocularis DNA topoisomerase 1 0.098 0.2742 0.2739
Brugia malayi Tyrosine-protein kinase abl-1 0.1391 0.3968 0.6621
Schistosoma mansoni gliotactin 0.0115 0.0159 0.0161
Echinococcus multilocularis tyrosine protein kinase Fyn 0.011 0.0146 0.0142
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.011 0.0146 0.0142
Echinococcus multilocularis tyrosine protein kinase Src64B 0.011 0.0146 0.0142
Schistosoma mansoni growth factor receptor-bound protein 0.0097 0.0105 0.0107
Schistosoma mansoni tyrosine kinase 0.011 0.0146 0.0148
Echinococcus multilocularis lysosomal alpha glucosidase 0.0231 0.0506 0.0503
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0123 0.0183 0.018
Brugia malayi Carboxylesterase family protein 0.0678 0.1841 0.3068
Echinococcus multilocularis tyrosine protein kinase Fyn 0.011 0.0146 0.0142
Schistosoma mansoni neuroligin 3 (S09 family) 0.0115 0.0159 0.0161
Onchocerca volvulus 0.0115 0.0159 0.309
Echinococcus granulosus BC026374 protein S09 family 0.0115 0.0159 0.0155
Echinococcus granulosus acetylcholinesterase 0.0678 0.1841 0.1838
Trichomonas vaginalis spcc417.12 protein, putative 0.0115 0.0159 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.0183 0.018
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0115 0.0159 0.0161
Mycobacterium ulcerans dehydrogenase 0.0231 0.0505 0.0367
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0097 0.0105 0.0101
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.089 0.2474 0.2472
Chlamydia trachomatis protoporphyrinogen oxidase 0.0231 0.0505 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0.0505 0.0502
Leishmania major DNA topoisomerase IB, large subunit 0.0734 0.2007 1
Brugia malayi hypothetical protein 0.0231 0.0505 0.0838
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0231 0.0505 0.0502
Schistosoma mansoni DNA topoisomerase type I 0.0734 0.2007 0.2036
Loa Loa (eye worm) hypothetical protein 0.0231 0.0505 0.0502
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.011 0.0146 0.0148
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0734 0.2007 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0231 0.0506 0.0503
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0246 0.0552 0.0308
Loa Loa (eye worm) TK/ABL protein kinase 0.3412 1 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0097 0.0105 0.0101
Mycobacterium tuberculosis Conserved hypothetical protein 0.0231 0.0505 0.0396
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.011 0.0146 0.0142
Schistosoma mansoni nck2/grb4 0.0097 0.0105 0.0107
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.3046 0.8908 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.011 0.0146 0.0142
Loa Loa (eye worm) SRC-1 0.011 0.0146 0.0142
Onchocerca volvulus 0.0231 0.0505 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0231 0.0505 0.0513
Brugia malayi amine oxidase, flavin-containing family protein 0.0231 0.0505 0.0838
Brugia malayi SWIRM domain containing protein 0.0231 0.0505 0.0838
Echinococcus granulosus c src tyrosine kinase 0.011 0.0146 0.0142

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) <= 10 % Binding affinity to mouse GAT1 expressed in HEK293 cells membranes assessed as remaining [2H10]NO711 binding level at 10 uM using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay ChEMBL. 23336362

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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