Detailed information for compound 1856709

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.298 | Formula: C16H13FN4O2
  • H donors: 2 H acceptors: 2 LogP: 2.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/c1c(Nc2ccccc2F)nc2n(c1=O)cccc2C
  • InChi: 1S/C16H13FN4O2/c1-10-5-4-8-21-15(10)20-14(11(9-18-23)16(21)22)19-13-7-3-2-6-12(13)17/h2-9,19,23H,1H3/b18-9+
  • InChiKey: SFXYBOMPKMDQDW-GIJQJNRQSA-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 tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens calcium channel, voltage-dependent, N type, alpha 1B subunit Starlite/ChEMBL No references
Homo sapiens amyloid beta (A4) precursor protein-binding, family A, member 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis amyloid beta A4 protein Get druggable targets OG5_130749 All targets in OG5_130749
Echinococcus granulosus amyloid beta A4 protein Get druggable targets OG5_130749 All targets in OG5_130749
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi hypothetical protein Get druggable targets OG5_130749 All targets in OG5_130749
Brugia malayi abnormal cell lineage protein 10 (Protein lin-10), putative Get druggable targets OG5_130749 All targets in OG5_130749
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) X11 protein Get druggable targets OG5_130749 All targets in OG5_130749
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei gambiense calcium channel protein, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav2A Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130749 All targets in OG5_130749
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) voltage-dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Muscle calcium channel subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma congolense Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni amyloid beta A4 protein related Get druggable targets OG5_130749 All targets in OG5_130749
Schistosoma mansoni high voltage-activated calcium channel Cav1 Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Neospora caninum hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04531 amyloid beta (A4) precursor protein-binding, family A, member 1, putative Get druggable targets OG5_130749 All targets in OG5_130749
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii transporter, cation channel family protein Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated cation channel Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu Get druggable targets OG5_126791 All targets in OG5_126791
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037

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
Toxoplasma gondii transporter, cation channel family protein 0.0024 0 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0116 1 1
Echinococcus granulosus transcription factor Dp 1 0.0046 0.2381 0.2381
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0116 1 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.604 0.132
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.604 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 1 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0049 0.2717 0.2717
Echinococcus multilocularis amyloid beta A4 protein 0.0083 0.6392 0.5264
Echinococcus granulosus amyloid beta A4 protein 0.0083 0.6392 0.6392
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.604 0.604
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.604 0.604
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.604 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.604 0.4803
Loa Loa (eye worm) hypothetical protein 0.008 0.6038 0.6038
Brugia malayi hypothetical protein 0.008 0.6038 0.1316
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0116 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.604 1
Echinococcus multilocularis sodium channel protein 0.0049 0.2717 0.0441
Echinococcus multilocularis voltage dependent calcium channel 0.0116 1 1
Loa Loa (eye worm) X11 protein 0.0083 0.6392 0.6392
Echinococcus granulosus voltage dependent calcium channel 0.0116 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.604 1
Loa Loa (eye worm) hypothetical protein 0.0116 1 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.604 0.5
Schistosoma mansoni amyloid beta A4 protein related 0.0083 0.6392 0.0889
Schistosoma mansoni voltage-gated cation channel 0.0116 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0116 1 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.0116 1 1
Loa Loa (eye worm) calcium channel 0.0116 1 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 1 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0116 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.4 um PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transfer (HTRF) Assay. Confirmatory Screen for inhibitors of association between Mint1-PDZ domains and N-type Ca2+ channel carboxyl-terminal peptide (NC peptide). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 50 uM PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance Energy Transfer (HTRF) Assay. Confirmatory Screen for inhibitors of association between Mint1-PDZ domains and N-type Ca2+ channel carboxyl-terminal peptide (NC peptide). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2093, AID2489, AID2496, AID434980] ChEMBL. No reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 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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