Detailed information for compound 229589

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.442 | Formula: C21H25N3O3
  • H donors: 4 H acceptors: 3 LogP: 2.22 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNCCNCCCNc1cccc2c1C(=O)c1ccccc1C2=O
  • InChi: 1S/C21H25N3O3/c25-14-13-23-12-11-22-9-4-10-24-18-8-3-7-17-19(18)21(27)16-6-2-1-5-15(16)20(17)26/h1-3,5-8,22-25H,4,9-14H2
  • InChiKey: VDLGZPDLDAWBST-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 expressed protein 0.0378 0.0876 0.2064
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0081 0.0081 0.0428
Echinococcus multilocularis sodium and chloride dependent glycine 0.0081 0.0081 0.017
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0081 0.0081 0.0428
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0081 0.0081 0.0428
Onchocerca volvulus 0.0081 0.0081 0.0633
Leishmania major mitochondrial DNA polymerase beta 0.0297 0.0658 0.0607
Trichomonas vaginalis alpha-glucosidase, putative 0.0071 0.0054 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0125 0.0116
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0081 0.0081 0.0072
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0054 0.0054
Echinococcus multilocularis lysosomal alpha glucosidase 0.032 0.072 0.1693
Brugia malayi hypothetical protein 0.0081 0.0081 0.0072
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0081 0.0081 0.0072
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0071 0.0054 0.0045
Trichomonas vaginalis alpha-glucosidase, putative 0.0071 0.0054 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0071 0.0054 0.0107
Brugia malayi NNMT/PNMT/TEMT family protein 0.3198 0.8417 0.8415
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.024 0.0187
Echinococcus granulosus geminin 0.0172 0.0325 0.1886
Onchocerca volvulus 0.0185 0.0359 0.3092
Brugia malayi Glycosyl hydrolases family 31 protein 0.0071 0.0054 0.0045
Echinococcus granulosus arachidonate 5 lipoxygenase 0.012 0.0184 0.1043
Loa Loa (eye worm) hypothetical protein 0.0477 0.1141 0.1133
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0125 0.0116
Loa Loa (eye worm) MH2 domain-containing protein 0.0245 0.0518 0.0509
Echinococcus granulosus serotonin transporter 0.0477 0.1141 0.6759
Brugia malayi MH2 domain containing protein 0.0245 0.0518 0.0509
Schistosoma mansoni lipoxygenase 0.012 0.0184 0.1043
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.012 0.0184 0.0416
Onchocerca volvulus 0.0307 0.0686 0.5981
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0297 0.0658 0.0658
Schistosoma mansoni hypothetical protein 0.0067 0.0043 0.0201
Echinococcus multilocularis serotonin transporter 0.0477 0.1141 0.2695
Schistosoma mansoni sodium/chloride dependent transporter 0.0477 0.1141 0.6759
Schistosoma mansoni hypothetical protein 0.0172 0.0325 0.1886
Leishmania major C-8 sterol isomerase-like protein 0.379 1 1
Schistosoma mansoni alpha glucosidase 0.0071 0.0054 0.0267
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.047 0.1476
Onchocerca volvulus 0.0081 0.0081 0.0633
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0477 0.1141 0.1133
Plasmodium falciparum transporter, putative 0.0081 0.0081 0.5
Loa Loa (eye worm) hypothetical protein 0.0477 0.1141 0.1133
Trichomonas vaginalis alpha-glucosidase, putative 0.0071 0.0054 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1624 0.4207 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0477 0.1141 0.1133
Schistosoma mansoni sodium/chloride dependent transporter 0.0081 0.0081 0.0428
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0185 0.036 0.2093
Onchocerca volvulus 0.0477 0.1141 1
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0054 0.0054
Echinococcus granulosus sodium and chloride dependent glycine 0.0081 0.0081 0.0428
Echinococcus granulosus sodium and chloride dependent glycine 0.0081 0.0081 0.0428
Trypanosoma cruzi C-8 sterol isomerase, putative 0.379 1 1
Loa Loa (eye worm) hypothetical protein 0.3198 0.8417 0.8415
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.024 0.024
Trypanosoma brucei C-8 sterol isomerase, putative 0.379 1 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0634 0.1558 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0071 0.0054 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0081 0.0081 0.0428
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0081 0.0081 0.0072
Loa Loa (eye worm) hypothetical protein 0.1937 0.5045 0.504
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.024 0.0187
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0081 0.0081 1
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.3198 0.8417 0.8415
Brugia malayi Glycosyl hydrolases family 31 protein 0.032 0.072 0.0711
Schistosoma mansoni alpha-glucosidase 0.0275 0.0601 0.3534
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0081 0.0081 0.017
Echinococcus granulosus lysosomal alpha glucosidase 0.032 0.072 0.4245
Loa Loa (eye worm) hypothetical protein 0.0477 0.1141 0.1133
Loa Loa (eye worm) hypothetical protein 0.0081 0.0081 0.0072
Loa Loa (eye worm) hypothetical protein 0.379 1 1
Schistosoma mansoni alpha-glucosidase 0.0275 0.0601 0.3534
Schistosoma mansoni hypothetical protein 0.0172 0.0325 0.1886
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0081 0.0081 0.0072
Echinococcus granulosus expressed protein 0.0378 0.0876 0.5176
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0081 0.0081 0.0428
Brugia malayi Serine carboxypeptidase S28 family protein 0.0185 0.036 0.0351
Onchocerca volvulus 0.0081 0.0081 0.0633
Loa Loa (eye worm) serotonin transporter b 0.0477 0.1141 0.1133
Echinococcus multilocularis microtubule associated protein 2 0.068 0.1683 0.3988
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0081 0.0081 0.0428
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0081 0.0081 0.0428
Trichomonas vaginalis alpha-glucosidase, putative 0.0071 0.0054 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.032 0.072 0.0711
Schistosoma mansoni sodium/chloride dependent transporter 0.0081 0.0081 0.0428
Echinococcus multilocularis geminin 0.0172 0.0325 0.0752
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0081 0.0081 0.017
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0081 0.0081 0.0428
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0682 0.1687 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0081 0.0072
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0081 0.0081 0.0428
Echinococcus multilocularis sodium and chloride dependent glycine 0.0081 0.0081 0.017
Schistosoma mansoni sodium-dependent amino acid transporter 0.0081 0.0081 0.0428
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0297 0.0658 0.0658
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0071 0.0054 0.5
Schistosoma mansoni microtubule-associated protein tau 0.068 0.1683 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0081 0.0081 0.0072
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0682 0.1687 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0071 0.0054 0.0267
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0081 0.0081 0.0428
Plasmodium falciparum amino acid transporter, putative 0.0081 0.0081 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.0081 0.0072
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0185 0.036 0.2093
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0477 0.1141 0.6759
Loa Loa (eye worm) hypothetical protein 0.0081 0.0081 0.0072
Brugia malayi hypothetical protein 0.0307 0.0686 0.0677
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0081 0.0081 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0071 0.0054 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0043 0.0034
Loa Loa (eye worm) hypothetical protein 0.0081 0.0081 0.0072
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0297 0.0658 0.0607
Loa Loa (eye worm) hypothetical protein 0.0081 0.0081 0.0072
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0081 0.0081 0.0072
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0081 0.0081 0.0428
Loa Loa (eye worm) hypothetical protein 0.0185 0.036 0.0351
Plasmodium vivax amine transporter, putative 0.0081 0.0081 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0477 0.1141 0.5
Loa Loa (eye worm) hypothetical protein 0.3198 0.8417 0.8415
Plasmodium vivax hypothetical protein, conserved 0.0081 0.0081 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0245 0.0518 0.0509
Loa Loa (eye worm) hypothetical protein 0.0185 0.036 0.0351
Loa Loa (eye worm) hypothetical protein 0.0098 0.0125 0.0116
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0081 0.0081 0.017
Echinococcus multilocularis lysosomal alpha glucosidase 0.032 0.072 0.1693
Toxoplasma gondii hypothetical protein 0.0081 0.0081 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0071 0.0054 0.5
Schistosoma mansoni lipoxygenase 0.0084 0.0087 0.0468
Loa Loa (eye worm) hypothetical protein 0.0185 0.036 0.0351
Toxoplasma gondii hypothetical protein 0.0081 0.0081 1
Loa Loa (eye worm) norepinephrine transporter 0.0477 0.1141 0.1133
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0071 0.0054 0.5
Echinococcus granulosus microtubule associated protein 2 0.068 0.1683 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0081 0.0081 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0185 0.036 0.0835
Loa Loa (eye worm) hypothetical protein 0.0307 0.0686 0.0677
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0081 0.0081 0.0428
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0043 0.0034
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0081 0.0081 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0081 0.0072
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0125 0.0116
Trichomonas vaginalis maltase-glucoamylase, putative 0.0071 0.0054 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0071 0.0054 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 10 uM In vitro inhibition of P388 murine leukemia cell (R/ADR) growth ChEMBL. 1992142
ED50 (functional) > 10 uM In vitro inhibition of P388 murine leukemia cell (R/ADR) growth ChEMBL. 1992142
ED50 (functional) = 20 uM In vitro inhibition of P388 murine leukemia cell (S/ADR) growth ChEMBL. 1992142
ED50 (functional) = 20 uM In vitro inhibition of P388 murine leukemia cell (S/ADR) growth ChEMBL. 1992142

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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