Detailed information for compound 275067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.438 | Formula: C18H27N5O4
  • H donors: 2 H acceptors: 3 LogP: 2.72 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N/C(=N/C(=O)OC)/NCCCN1CCC(CC1)c1ccccn1
  • InChi: 1S/C18H27N5O4/c1-26-17(24)21-16(22-18(25)27-2)20-10-5-11-23-12-7-14(8-13-23)15-6-3-4-9-19-15/h3-4,6,9,14H,5,7-8,10-13H2,1-2H3,(H2,20,21,22,24,25)
  • InChiKey: KNRNSXQLWVYYRX-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
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0722 1 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0246 0.2703 0.2353
Trypanosoma cruzi nucleoside phosphorylase, putative 0.015 0.1221 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0722 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0722 1 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0176 0.1631 0.123
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0573 0.7707 0.7389
Loa Loa (eye worm) hypothetical protein 0.0573 0.7707 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.015 0.1221 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.015 0.1221 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.015 0.1221 0.5
Trichomonas vaginalis aldehyde oxidase, putative 0.0522 0.6933 0.6507
Trypanosoma cruzi nucleoside phosphorylase, putative 0.015 0.1221 0.5
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.015 0.1221 0.1015
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0722 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0722 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0722 1 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.015 0.1221 0.5
Treponema pallidum hypothetical protein 0.0085 0.023 0.1881
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.015 0.1221 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.015 0.1221 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0722 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0722 1 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.01 0.0457 0.0232
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.01 0.0457 0.0232
Echinococcus multilocularis purine nucleoside phosphorylase 0.0573 0.7707 0.7389
Treponema pallidum pfs protein (pfs) 0.015 0.1221 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0573 0.7707 0.7389
Echinococcus granulosus purine nucleoside phosphorylase 0.0722 1 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0522 0.6933 0.6507
Echinococcus granulosus purine nucleoside phosphorylase 0.0722 1 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0722 1 0.5
Entamoeba histolytica hypothetical protein 0.015 0.1221 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0722 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0722 1 1
Treponema pallidum uridine phosphorylase (udp) 0.015 0.1221 1
Chlamydia trachomatis AMP nucleosidase 0.015 0.1221 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0722 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.015 0.1221 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.015 0.1221 0.5
Trypanosoma brucei uridine phosphorylase 0.015 0.1221 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0722 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0722 1 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0246 0.2703 0.2531
Plasmodium falciparum purine nucleoside phosphorylase 0.015 0.1221 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0246 0.2703 0.2531
Echinococcus multilocularis purine nucleoside phosphorylase 0.0722 1 1
Toxoplasma gondii phosphorylase family protein 0.015 0.1221 0.5
Leishmania major methylthioadenosine phosphorylase, putative 0.015 0.1221 0.5
Mycobacterium tuberculosis Hypothetical protein 0.015 0.1221 0.0801
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0176 0.1631 0.1434
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0722 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.015 0.1221 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0155 0.1301 0.1097
Echinococcus multilocularis purine nucleoside phosphorylase 0.0722 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.015 0.1221 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.015 0.1221 0.5
Treponema pallidum quinoline 2-oxidoreductase 0.0083 0.0199 0.1633
Mycobacterium tuberculosis Conserved hypothetical protein 0.015 0.1221 0.0801
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0522 0.6933 0.6507
Toxoplasma gondii phosphorylase family protein 0.015 0.1221 0.5
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.015 0.1221 0.1015
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0176 0.1631 0.1434
Schistosoma mansoni purine nucleoside phosphorylase 0.0722 1 1
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.015 0.1221 0.0801
Echinococcus granulosus purine nucleoside phosphorylase 0.0722 1 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0346 0.4231 0.4095
Echinococcus granulosus purine nucleoside phosphorylase 0.0722 1 1
Leishmania major nucleoside phosphorylase-like protein 0.015 0.1221 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.015 0.1221 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.015 0.1221 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 72.75 % In vivo anti-leishmanial activity to L. donovani infected hamster after intraperitoneal dose of 50 mg/kg X 5 on day 7th ChEMBL. No reference
Inhibition (functional) = 72.75 % In vivo anti-leishmanial activity to L. donovani infected hamster after intraperitoneal dose of 50 mg/kg X 5 on day 7th ChEMBL. No reference
Inhibition (functional) = 73.18 % Tested in vivo for anti-leishmanial activity against L. donavani infected hamster intraperitoneal dose of 25 mg/kg X 5 on day 7th 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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