Detailed information for compound 727719

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.532 | Formula: C22H35N3O2
  • H donors: 0 H acceptors: 1 LogP: 2.75 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCC(=O)N(CC1CCCN(C1)Cc1ccccc1OC)CCN(C)C
  • InChi: 1S/C22H35N3O2/c1-5-9-22(26)25(15-14-23(2)3)17-19-10-8-13-24(16-19)18-20-11-6-7-12-21(20)27-4/h5-7,11-12,19H,1,8-10,13-18H2,2-4H3
  • InChiKey: ABGZZNMOGQBHMD-UHFFFAOYSA-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 multilocularis hexokinase 0.1513 1 1
Schistosoma mansoni kinase 0.0259 0.1335 0.1335
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0336 0.1869 0.1622
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0141 0.052 0.5
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0404 0.234 0.234
Onchocerca volvulus 0.1513 1 1
Brugia malayi Hexokinase family protein 0.0949 0.6106 0.6106
Loa Loa (eye worm) hypothetical protein 0.0481 0.2872 0.2872
Trypanosoma brucei hexokinase 0.1513 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1089 0.7068 0.7187
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0141 0.052 0.0371
Schistosoma mansoni hexokinase 0.1513 1 1
Treponema pallidum hexokinase (hxk) 0.1513 1 1
Brugia malayi Hexokinase family protein 0.1513 1 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.1044 0.6759 0.6759
Schistosoma mansoni transcription factor LCR-F1 0.0076 0.0076 0.0076
Loa Loa (eye worm) hexokinase 0.0949 0.6106 0.6106
Mycobacterium ulcerans lipoprotein LpqF 0.0141 0.052 0.0064
Echinococcus granulosus hexokinase type 2 0.1513 1 1
Brugia malayi Hexokinase family protein 0.0468 0.2783 0.2783
Leishmania major hypothetical protein, conserved 0.1146 0.7463 0.7386
Plasmodium vivax hexokinase, putative 0.1513 1 1
Echinococcus granulosus hexokinase 0.1513 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0076 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0481 0.2872 0.2872
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0682 0.4258 0.4083
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0076 0.0076 0.0076
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.1044 0.6759 0.666
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0108 0.0296 0.0296
Trypanosoma cruzi hexokinase, putative 0.1513 1 1
Schistosoma mansoni caspase-3 (C14 family) 0.0404 0.234 0.234
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0346 0.1939 0.1693
Loa Loa (eye worm) hypothetical protein 0.0108 0.0296 0.0296
Trypanosoma brucei hexokinase 0.1513 1 1
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0362 0.2051 1
Loa Loa (eye worm) glutaminase 2 0.1473 0.9718 0.9718
Trypanosoma cruzi polo-like protein kinase, putative 0.0509 0.3063 0.2852
Onchocerca volvulus Hexokinase homolog 0.0949 0.6106 0.5987
Mycobacterium ulcerans glutaminase 0.1473 0.9718 1
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.1044 0.6759 0.6759
Trichomonas vaginalis CAMK family protein kinase 0.0509 0.3063 0.2937
Entamoeba histolytica hexokinase 2 0.1513 1 1
Schistosoma mansoni caspase-7 (C14 family) 0.0108 0.0296 0.0296
Echinococcus multilocularis caspase 2 0.0108 0.0296 0.0296
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.1089 0.7068 0.6979
Loa Loa (eye worm) hexokinase type II 0.1513 1 1
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0132 0.0461 0.017
Trypanosoma brucei hexokinase, putative 0.1513 1 1
Plasmodium falciparum hexokinase 0.1513 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0509 0.3063 0.2852
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0132 0.0461 0.0175
Trichomonas vaginalis CAMK family protein kinase 0.0509 0.3063 0.2937
Echinococcus multilocularis caspase 0.0404 0.234 0.234
Trichomonas vaginalis glutaminase, putative 0.1473 0.9718 1
Schistosoma mansoni hypothetical protein 0.0076 0.0076 0.0076
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.1044 0.6759 0.666
Entamoeba histolytica serine/threonine protein kinase, putative 0.0509 0.3063 0.301
Trypanosoma brucei beta lactamase 0.0141 0.052 0.0231
Trichomonas vaginalis CAMK family protein kinase 0.0509 0.3063 0.2937
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0132 0.0461 0.017
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0509 0.3063 0.3063
Onchocerca volvulus 0.1513 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0509 0.3063 0.3063
Onchocerca volvulus 0.0949 0.6106 0.5987
Leishmania major hexokinase, putative 0.1513 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0252 0.1289 0.1054
Loa Loa (eye worm) MH2 domain-containing protein 0.0519 0.3135 0.3135
Echinococcus multilocularis hexokinase 0.1513 1 1
Trypanosoma brucei polo-like protein kinase 0.0509 0.3063 0.2852
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0108 0.0296 0.0296
Schistosoma mansoni glutaminase 0.1473 0.9718 0.9718
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.1089 0.7068 0.6979
Loa Loa (eye worm) hexokinase 0.1513 1 1
Loa Loa (eye worm) hexokinase 0.0468 0.2783 0.2783
Brugia malayi hypothetical protein 0.0076 0.0076 0.0076
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.1044 0.6759 0.5
Brugia malayi glutaminase DH11.1 0.1473 0.9718 0.9718
Echinococcus granulosus hexokinase 0.1513 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0296 0.0296
Onchocerca volvulus 0.1513 1 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0293 0.1571 0.1199
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0509 0.3063 0.3063
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.1044 0.6759 0.6804
Trichomonas vaginalis CAMK family protein kinase 0.0509 0.3063 0.2937
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.1089 0.7068 1
Echinococcus granulosus caspase 8 0.0108 0.0296 0.0296
Trypanosoma brucei hypothetical protein, conserved 0.1146 0.7463 0.7386
Echinococcus granulosus caspase 0.0404 0.234 0.234
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1089 0.7068 0.7187
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0132 0.0461 0.017
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0404 0.234 0.234
Echinococcus granulosus citrate lyase subunit beta protein 0.0132 0.0461 0.0461
Brugia malayi hexokinase type II 0.0481 0.2872 0.2872
Trypanosoma cruzi hexokinase, putative 0.1513 1 1
Entamoeba histolytica hexokinase 1 0.1513 1 1
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.1044 0.6759 0.6759
Echinococcus multilocularis citrate lyase subunit beta protein 0.0132 0.0461 0.0461
Leishmania major hexokinase, putative 0.1513 1 1
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0293 0.1571 0.6983
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0682 0.4258 0.4102
Echinococcus granulosus caspase 3 0.0296 0.1594 0.1594
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.1044 0.6759 0.6759
Echinococcus granulosus caspase 2 0.0108 0.0296 0.0296
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.1044 0.6759 0.6759
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0509 0.3063 0.2852
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.1089 0.7068 0.7187
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0509 0.3063 0.3063
Brugia malayi MH2 domain containing protein 0.0519 0.3135 0.3135
Echinococcus multilocularis hexokinase type 2 0.1513 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0252 0.1289 0.1054
Echinococcus multilocularis caspase 8 0.0108 0.0296 0.0296
Schistosoma mansoni caspase-7 (C14 family) 0.0404 0.234 0.234
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.1044 0.6759 0.666
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.1089 0.7068 0.6979
Brugia malayi serine/threonine-protein kinase plk-2 0.0509 0.3063 0.3063
Echinococcus granulosus hexokinase 0.1513 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.1146 0.7463 0.7386
Echinococcus multilocularis caspase 3 0.0296 0.1594 0.1594
Loa Loa (eye worm) transcription factor SMAD2 0.0519 0.3135 0.3135
Loa Loa (eye worm) hypothetical protein 0.1032 0.6677 0.6677
Trichomonas vaginalis CAMK family protein kinase 0.0509 0.3063 0.2937
Trypanosoma cruzi hypothetical protein, conserved 0.1146 0.7463 0.7386
Brugia malayi Cell death protein 3 precursor 0.0108 0.0296 0.0296
Echinococcus multilocularis hexokinase 0.1513 1 1
Loa Loa (eye worm) glutaminase 0.1473 0.9718 0.9718
Trichomonas vaginalis CAMK family protein kinase 0.0509 0.3063 0.2937
Trichomonas vaginalis CAMK family protein kinase 0.0509 0.3063 0.2937
Trypanosoma cruzi polo-like protein kinase, putative 0.0509 0.3063 0.2852
Loa Loa (eye worm) hexokinase 0.1513 1 1
Toxoplasma gondii hexokinase 0.1513 1 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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