Detailed information for compound 1055082

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.378 | Formula: C18H21N3O2
  • H donors: 2 H acceptors: 2 LogP: 3.89 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/c1ccc(nc1)Oc1cc(C)cc(c1)C)\NC1CCC1
  • InChi: 1S/C18H21N3O2/c1-12-8-13(2)10-16(9-12)23-17-7-6-14(11-19-17)18(21-22)20-15-4-3-5-15/h6-11,15,22H,3-5H2,1-2H3,(H,20,21)
  • InChiKey: ZOYNYJMJXWZIJZ-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
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0325 0.1228 0.1228
Loa Loa (eye worm) norepinephrine transporter 0.1912 0.919 0.9106
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0325 0.1228 0.032
Echinococcus multilocularis sodium and chloride dependent glycine 0.0325 0.1228 0.1228
Echinococcus granulosus sodium and chloride dependent glycine 0.0325 0.1228 0.1228
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.2074 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0325 0.1228 0.032
Echinococcus granulosus adam 17 protease 0.014 0.0301 0.0301
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0325 0.1228 0.1015
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.2074 1 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0325 0.1228 0.1015
Schistosoma mansoni sodium/chloride dependent transporter 0.1912 0.919 0.917
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0325 0.1228 0.1015
Brugia malayi Sodium:neurotransmitter symporter family protein 0.1912 0.919 0.9077
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.2074 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1912 0.919 0.9106
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.2074 1 0.5
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.2074 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0325 0.1228 0.1015
Loa Loa (eye worm) hypothetical protein 0.1912 0.919 0.9106
Schistosoma mansoni sodium/chloride dependent transporter 0.0325 0.1228 0.1015
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0325 0.1228 0.1015
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.2074 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.1912 0.919 0.5
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.2074 1 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0325 0.1228 0.1015
Loa Loa (eye worm) serotonin transporter b 0.1912 0.919 0.9106
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0325 0.1228 0.1228
Loa Loa (eye worm) hypothetical protein 0.0325 0.1228 0.032
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.2074 1 0.5
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.2074 1 0.5
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.2074 1 1
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.2074 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0325 0.1228 0.032
Loa Loa (eye worm) hypothetical protein 0.1912 0.919 0.9106
Echinococcus multilocularis 0.2074 1 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0325 0.1228 0.1228
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0325 0.1228 0.1228
Echinococcus granulosus serotonin transporter 0.1912 0.919 0.919
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0325 0.1228 0.1228
Onchocerca volvulus 0.1912 0.919 1
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.2074 1 0.5
Echinococcus multilocularis adam 17 protease 0.0127 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0325 0.1228 0.032
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0325 0.1228 0.5
Loa Loa (eye worm) hypothetical protein 0.0325 0.1228 0.032
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0325 0.1228 0.1228
Mycobacterium ulcerans hypothetical protein 0.0905 0.4141 0.5
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.2074 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0325 0.1228 0.1015
Loa Loa (eye worm) hypothetical protein 0.0325 0.1228 0.032
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.2074 1 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0325 0.1228 0.1015
Loa Loa (eye worm) hypothetical protein 0.0325 0.1228 0.032
Echinococcus multilocularis serotonin transporter 0.1912 0.919 0.919
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.2074 1 1
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.0905 0.4141 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.1912 0.919 0.9106
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1912 0.919 0.917
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0325 0.1228 0.1228
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0325 0.1228 0.1015
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.2074 1 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0325 0.1228 0.1015
Echinococcus granulosus sodium and chloride dependent glycine 0.0325 0.1228 0.1228
Echinococcus multilocularis sodium and chloride dependent glycine 0.0325 0.1228 0.1228
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0325 0.1228 0.032

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.59 ug/ml DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro ChEMBL. No reference
IC50 > 50 ug/ml DNDI: Cytotoxicity against L929 mouse fibroblasts, CYTO-SP, 24 hour ChEMBL. No reference
Inhibition (functional) = 99 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense
Trypanosoma brucei ChEMBL23

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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