Detailed information for compound 430747

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 213.209 | Formula: C9H12FN3O2
  • H donors: 2 H acceptors: 2 LogP: -0.69 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@]1(CO)C[C@]1(F)n1ccc(nc1=O)N
  • InChi: 1S/C9H12FN3O2/c1-8(5-14)4-9(8,10)13-3-2-6(11)12-7(13)15/h2-3,14H,4-5H2,1H3,(H2,11,12,15)/t8-,9+/m1/s1
  • InChiKey: KQKCXHGBXCFKGS-BDAKNGLRSA-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
Giardia lamblia Synaptic glycoprotein SC2 0.0066 0.3029 0.5
Loa Loa (eye worm) hypothetical protein 0.0199 1 1
Echinococcus granulosus synaptic glycoprotein sc2 0.0066 0.3029 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0199 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.3029 0.3029
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0199 1 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0066 0.3029 1
Onchocerca volvulus 0.0066 0.3029 1
Brugia malayi Synaptic glycoprotein SC2 0.0066 0.3029 0.3029
Echinococcus multilocularis synaptic glycoprotein sc2 0.0066 0.3029 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0199 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0199 1 1
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0066 0.3029 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0066 0.3029 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0066 0.3029 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0199 1 1
Plasmodium vivax polyprenol reductase, putative 0.0066 0.3029 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0199 1 1
Mycobacterium ulcerans hypothetical protein 0.0199 1 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0199 1 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0199 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.3029 0.3029
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0066 0.3029 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0199 1 1
Plasmodium falciparum polyprenol reductase, putative 0.0066 0.3029 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0066 0.3029 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 100 uM Antiviral activity against HIV1 in MT4 cells ChEMBL. 17188402
EC50 (functional) > 100 uM Antiviral activity against HSV1 in CCL81 cells ChEMBL. 17188402
EC50 (functional) > 100 uM Antiviral activity against HSV2 in CCL81 cells ChEMBL. 17188402
EC50 (functional) > 100 uM Antiviral activity against HCMV AD169 ChEMBL. 17188402

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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