Detailed information for compound 25876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.236 | Formula: C15H19Cl2N3O3
  • H donors: 3 H acceptors: 3 LogP: 2.8 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNc1nc2c(n1C1OC(C(C1O)O)C)cc(c(c2)Cl)Cl
  • InChi: 1S/C15H19Cl2N3O3/c1-3-4-18-15-19-10-5-8(16)9(17)6-11(10)20(15)14-13(22)12(21)7(2)23-14/h5-7,12-14,21-22H,3-4H2,1-2H3,(H,18,19)
  • InChiKey: PWFPFJATJGPVDV-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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Trypanosoma cruzi thymidine kinase, putative 0.0246 0.6454 1
Echinococcus multilocularis geminin 0.0184 0.4709 0.7492
Schistosoma mansoni hypothetical protein 0.0051 0.092 0.1464
Leishmania major thymidine kinase, putative 0.0246 0.6454 1
Giardia lamblia Thymidine kinase 0.0246 0.6454 0.6454
Echinococcus multilocularis thyroid hormone receptor alpha 0.0134 0.3277 0.5214
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.024 0.6285 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.1322 0.2103
Echinococcus multilocularis thymidine kinase 0.024 0.6285 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.1322 0.2103
Echinococcus granulosus geminin 0.0184 0.4709 0.7492
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1322 0.2103
Trichomonas vaginalis thymidine kinase, putative 0.0246 0.6454 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.1322 1
Echinococcus multilocularis transfer RNA-Ile 0.024 0.6285 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1322 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0124 0.2995 0.4765
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.2995 0.4765
Schistosoma mansoni hypothetical protein 0.0184 0.4709 0.7492
Schistosoma mansoni hypothetical protein 0.0184 0.4709 0.7492
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1322 1
Trypanosoma brucei thymidine kinase 0.0246 0.6454 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1322 1
Echinococcus granulosus thymidine kinase 0.024 0.6285 1
Echinococcus granulosus thymidine kinase 0.024 0.6285 1
Entamoeba histolytica thymidine kinase, putative 0.0246 0.6454 1
Trichomonas vaginalis thymidine kinase, putative 0.0246 0.6454 1
Echinococcus multilocularis thymidine kinase 0.024 0.6285 1
Trichomonas vaginalis thymidine kinase, putative 0.0246 0.6454 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1322 0.2103
Schistosoma mansoni thyroid hormone receptor 0.0134 0.3277 0.5214
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.2995 0.4765
Schistosoma mansoni thyroid hormone receptor 0.0134 0.3277 0.5214
Trypanosoma cruzi thymidine kinase, putative 0.0246 0.6454 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.1322 0.2048
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0 0.5
Schistosoma mansoni thymidine kinase 0.024 0.6285 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.1322 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10 uM Antiviral activity assayed by ability to inhibit Towne strain of HCMV virus ChEMBL. 9575044
IC50 (functional) = 32 uM Antiviral activity assayed by ability to inhibit Towne strain of HCMV virus ChEMBL. 9575044
IC50 (functional) = 65 uM Compound was evaluated for the cytotoxicity by the inhibition of KB cell growth. ChEMBL. 9575044
IC50 (functional) > 100 uM Compound was evaluated for the cytotoxicity scored on HFF cells at time of HCMV plaque enumeration. ChEMBL. 9575044
IC50 (functional) > 100 uM Antiviral activity evaluated by their ability to inhibit the KOS strain of herpes simplex virus type-1(HSV-1).plaque assay was used ChEMBL. 9575044
IC90 (functional) = 2 uM Compound was evaluated for its antibacterial activity against HCMV virus using Yield reduction assay. ChEMBL. 9575044
IC90 (functional) = 2.8 uM Compound was evaluated for its antibacterial activity against HCMV virus using Yield reduction assay. ChEMBL. 9575044

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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