Detailed information for compound 1996756

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.354 | Formula: C18H14F2N8O
  • H donors: 2 H acceptors: 5 LogP: 1.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)N/N=C(/c1ccc2n(n1)c(nn2)C(c1ccc2c(c1)cccn2)(F)F)\C
  • InChi: 1S/C18H14F2N8O/c1-10(23-26-17(21)29)13-6-7-15-24-25-16(28(15)27-13)18(19,20)12-4-5-14-11(9-12)3-2-8-22-14/h2-9H,1H3,(H3,21,26,29)/b23-10+
  • InChiKey: DEUDJJFWDGOBNT-AUEPDCJTSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL No references

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
Loa Loa (eye worm) choline Kinase A 0.0032 0.0388 0.0388
Loa Loa (eye worm) hypothetical protein 0.0115 0.3116 0.3116
Trypanosoma brucei choline kinase 0.0032 0.0388 0.5
Brugia malayi Carboxylesterase family protein 0.0117 0.3161 0.3161
Echinococcus multilocularis ethanolamine kinase 2 0.0032 0.0388 0.0388
Trichomonas vaginalis choline/ethanolamine kinase, putative 0.0032 0.0388 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0117 0.3161 0.3359
Schistosoma mansoni choline/ethanolamine kinase 0.0032 0.0388 0.0413
Schistosoma mansoni calcium-activated potassium channel 0.0309 0.941 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.3546 0.3546
Loa Loa (eye worm) acetylcholinesterase 1 0.0117 0.3161 0.3161
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0036 0.0036
Plasmodium vivax choline kinase, putative 0.0327 1 1
Echinococcus granulosus plexin a4 0.0025 0.0161 0.0161
Brugia malayi Choline/ethanolamine kinase family protein 0.0032 0.0388 0.0388
Echinococcus granulosus acetylcholinesterase 0.0117 0.3161 0.3161
Plasmodium falciparum choline kinase 0.0327 1 1
Brugia malayi Choline/ethanolamine kinase family protein 0.0032 0.0388 0.0388
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0032 0.0388 0.5
Echinococcus multilocularis plexin a4 0.0025 0.0161 0.0161
Trypanosoma cruzi choline kinase 0.0032 0.0388 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0244 0.7305 0.7763
Loa Loa (eye worm) hypothetical protein 0.0309 0.941 0.941
Loa Loa (eye worm) hypothetical protein 0.0117 0.3161 0.3161
Echinococcus granulosus choline:ethanolamine kinase 0.0327 1 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0327 1 1
Giardia lamblia Ethanolamine kinase, putative 0.0032 0.0388 0.5
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0032 0.0388 0.5
Echinococcus granulosus acetylcholinesterase 0.0117 0.3161 0.3161
Echinococcus multilocularis choline:ethanolamine kinase 0.0327 1 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0327 1 1
Leishmania major choline/ethanolamine kinase, putative 0.0032 0.0388 0.5
Schistosoma mansoni choline/ethanolamine kinase 0.0032 0.0388 0.0413
Echinococcus granulosus small conductance calcium activated potassium 0.0309 0.941 0.941
Schistosoma mansoni choline kinase 0.0032 0.0388 0.0413
Leishmania major choline kinase 0.0032 0.0388 0.5
Loa Loa (eye worm) hypothetical protein 0.0117 0.3161 0.3161
Trypanosoma brucei choline/ethanolamine kinase 0.0032 0.0388 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.1055 0.1055
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.002 0 0.5
Loa Loa (eye worm) choline/ethanolamine kinase 0.0032 0.0388 0.0388
Onchocerca volvulus Putative choline\/ethanolamine kinase 0.0032 0.0388 1
Loa Loa (eye worm) plexin A 0.0025 0.0161 0.0161
Onchocerca volvulus 0.0021 0.0036 0.0933
Mycobacterium ulcerans carboxylesterase, LipT 0.002 0 0.5
Onchocerca volvulus 0.0032 0.0388 1
Echinococcus granulosus carboxylesterase 5A 0.0117 0.3161 0.3161
Brugia malayi Plexin repeat family protein 0.0021 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0309 0.941 1
Echinococcus multilocularis carboxylesterase 5A 0.0117 0.3161 0.3161
Brugia malayi plexin A 0.0025 0.0161 0.0161
Echinococcus multilocularis acetylcholinesterase 0.0117 0.3161 0.3161
Trypanosoma cruzi choline ethanolamine kinase, putative 0.0032 0.0388 0.5
Echinococcus granulosus ethanolamine kinase 2 0.0032 0.0388 0.0388
Loa Loa (eye worm) carboxylesterase 0.0117 0.3161 0.3161
Schistosoma mansoni plexin 0.0021 0.0036 0.0039
Echinococcus multilocularis small conductance calcium activated potassium 0.0309 0.941 0.941
Loa Loa (eye worm) hypothetical protein 0.0032 0.0388 0.0388
Brugia malayi Carboxylesterase family protein 0.0117 0.3161 0.3161
Mycobacterium tuberculosis Carboxylesterase LipT 0.002 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0117 0.3161 0.3161

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.7 nM BindingDB_Patents: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay. The kinase assay is based on the LanthaScreen technology. LanthaScreen is the detection of Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) using lanthanide chelates to measure interactions between various binding partners. 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.
 
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

No literature references available for this target.

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