Detailed information for compound 1648001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.377 | Formula: C20H16F2N6O
  • H donors: 4 H acceptors: 3 LogP: 2.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(NCc2c(F)cccc2F)c2c(n1)[nH]cc2c1ccc(cc1)C(=O)N
  • InChi: 1S/C20H16F2N6O/c21-14-2-1-3-15(22)13(14)9-26-19-16-12(8-25-18(16)27-20(24)28-19)10-4-6-11(7-5-10)17(23)29/h1-8H,9H2,(H2,23,29)(H4,24,25,26,27,28)
  • InChiKey: NOEFXFTWDBEZAN-UHFFFAOYSA-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 cell division cycle 7 Starlite/ChEMBL No references
Homo sapiens neurotrophic tyrosine kinase, receptor, type 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K02214 cell division control protein CDC7, putative Get druggable targets OG5_129189 All targets in OG5_129189
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Onchocerca volvulus Get druggable targets OG5_129189 All targets in OG5_129189
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129189 All targets in OG5_129189
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Candida albicans protein serine/threonine kinase Get druggable targets OG5_129189 All targets in OG5_129189
Loa Loa (eye worm) CDC7 protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Giardia lamblia Kinase, CDC7 Get druggable targets OG5_129189 All targets in OG5_129189
Echinococcus granulosus CDC7 cell division cycle 7 Get druggable targets OG5_129189 All targets in OG5_129189
Onchocerca volvulus Get druggable targets OG5_129189 All targets in OG5_129189
Candida albicans protein serine/threonine kinase Get druggable targets OG5_129189 All targets in OG5_129189
Echinococcus multilocularis CDC7 cell division cycle 7 Get druggable targets OG5_129189 All targets in OG5_129189
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_129189 All targets in OG5_129189

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
Onchocerca volvulus 0.0069 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0002 0 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0058 0.8369 1
Giardia lamblia Kinase, CDC7 0.0069 1 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.8369 0.8369
Schistosoma mansoni lipoxygenase 0.0058 0.8369 0.8369
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0002 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0069 1 0.5
Schistosoma mansoni loxhd1 0.0058 0.8369 0.8369
Schistosoma mansoni polycystin 1-related 0.0058 0.8369 0.8369
Echinococcus granulosus lipoxygenase domain containing protein 0.0058 0.8369 0.8369
Onchocerca volvulus 0.0069 1 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0058 0.8369 0.8369
Echinococcus multilocularis lipoxygenase domain containing protein 0.0058 0.8369 0.8369
Plasmodium vivax multidomain scavenger receptor, putative 0.0058 0.8369 0.5
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0002 0 0.5
Echinococcus granulosus CDC7 cell division cycle 7 0.0069 1 1
Echinococcus multilocularis CDC7 cell division cycle 7 0.0069 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0069 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0069 1 0.5
Leishmania major protein kinase, putative 0.0002 0 0.5
Echinococcus multilocularis RUN 0.0058 0.8369 0.8369
Echinococcus granulosus lipoxygenase domain containing protein 0.0058 0.8369 0.8369
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0002 0 0.5
Loa Loa (eye worm) CDC7 protein kinase 0.0069 1 1
Echinococcus granulosus Polycystic kidney disease protein 0.0058 0.8369 0.8369
Schistosoma mansoni rab6-interacting 0.0058 0.8369 0.8369
Echinococcus multilocularis lipoxygenase domain containing protein 0.0058 0.8369 0.8369
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0002 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0069 1 1
Echinococcus granulosus RUN 0.0058 0.8369 0.8369
Schistosoma mansoni rab6-interacting 0.0058 0.8369 0.8369
Trypanosoma brucei protein kinase, putative 0.0002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1 ChEMBL. No reference
Ki (functional) = 7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7 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

Bibliographic References

No literature references available for this target.

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