Detailed information for compound 1505725

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.332 | Formula: C19H14FN3O2
  • H donors: 1 H acceptors: 2 LogP: 3.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Oc1ccc(cc1)/C=N\NC(=O)c1ccncc1
  • InChi: 1S/C19H14FN3O2/c20-16-3-7-18(8-4-16)25-17-5-1-14(2-6-17)13-22-23-19(24)15-9-11-21-12-10-15/h1-13H,(H,23,24)/b22-13-
  • InChiKey: WYMQCQXTZLFGPL-XKZIYDEJSA-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
Echinococcus granulosus ectonucleotide 0.0205 0.0058 0.0058
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0205 0.0058 0.0058
Schistosoma mansoni hypothetical protein 0.0524 0.0864 0.0864
Entamoeba histolytica protein tyrosine phosphatase, putative 0.156 0.3478 1
Brugia malayi Protein-tyrosine phosphatase 0.0338 0.0394 0.0394
Echinococcus multilocularis ectonucleotide 0.0205 0.0058 0.0058
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0191 0.0024 0.0024
Onchocerca volvulus 0.0243 0.0154 0.0443
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0205 0.0058 0.0058
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0481 0.0755 0.217
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0243 0.0154 0.0154
Onchocerca volvulus 0.0524 0.0864 0.2484
Onchocerca volvulus 0.0243 0.0154 0.0443
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.156 0.3478 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0191 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0243 0.0154 0.0154
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.156 0.3478 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0481 0.0755 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.0154 0.0154
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.156 0.3478 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0243 0.0154 0.0154
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0191 0.0024 0.0024
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.156 0.3478 0.3478
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0191 0.0024 0.0024
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.156 0.3478 0.3478
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0191 0.0024 0.0024
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.156 0.3478 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0524 0.0864 0.0864
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.156 0.3478 0.5
Brugia malayi Thrombospondin type 1 domain containing protein 0.0524 0.0864 0.0864
Loa Loa (eye worm) hypothetical protein 0.0205 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0329 0.037 0.037
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.1079 0.2265 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0191 0.0024 0.0024
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0191 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0243 0.0154 0.0154
Onchocerca volvulus 0.156 0.3478 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0191 0.0024 0.0024
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0243 0.0154 0.0154
Trypanosoma cruzi hypothetical protein, conserved 0.0481 0.0755 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.156 0.3478 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0191 0.0024 0.0024
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0481 0.0755 0.217
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0191 0.0024 0.0024
Schistosoma mansoni protein tyrosine phosphatase 0.0191 0.0024 0.0024
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0191 0.0024 0.0024
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Trypanosoma cruzi hypothetical protein, conserved 0.0481 0.0755 1
Leishmania major hypothetical protein, conserved 0.0481 0.0755 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0243 0.0154 0.0154
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0191 0.0024 0.0024
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0243 0.0154 0.0154
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.156 0.3478 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.156 0.3478 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0191 0.0024 0.0024
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0191 0.0024 0.0024
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0243 0.0154 0.0154
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0191 0.0024 0.0024
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.156 0.3478 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0191 0.0024 0.0024

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 50 % Anticonvulsant activity in albino CF-1 mouse assessed as protection against 6 Hz psychomotor seizure at 100 mg/kg, ip after 1 hr by minimal clonic seizure test ChEMBL. 21167624
Activity (functional) = 75 % Anticonvulsant activity in albino CF-1 mouse assessed as protection against 6 Hz psychomotor seizure at 100 mg/kg, ip after 0.25 hrs by minimal clonic seizure test ChEMBL. 21167624
Activity (functional) = 100 mg kg-1 Anticonvulsant activity in ip dosed albino CF-1 mouse assessed as dose required to protect against maximal electroshock-induced seizures after 2 hrs ChEMBL. 21167624
Activity (functional) = 300 mg kg-1 Anticonvulsant activity in ip dosed albino CF-1 mouse assessed as dose required to protect against maximal electroshock-induced seizures after 4 hrs ChEMBL. 21167624
ED50 (functional) = 53.3 mg kg-1 Anticonvulsant activity in ip dosed albino CF-1 mouse assessed as protection against 6 Hz psychomotor seizure after 0.25 hrs by minimal clonic seizure test ChEMBL. 21167624
ED50 (functional) = 128.3 mg kg-1 Anticonvulsant activity in ip dosed albino CF-1 mouse assessed as protection against maximal electroshock-induced seizures after 1 hr ChEMBL. 21167624
ED50 (functional) > 250 mg kg-1 Anticonvulsant activity in ipp dosed albino CF-1 mouse assessed as protection against subcutaneous metrazol-induced seizures after 1 hr ChEMBL. 21167624
ID50 (ADMET) = 343.6 mg kg-1 Neurotoxicity in ip dosed albino CF-1 mouse assessed as motor impairment after 8 hrs by rotarod test ChEMBL. 21167624

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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