Detailed information for compound 1133940

Basic information

Technical information
  • TDR Targets ID: 1133940
  • Name: (4Z)-3-methyl-4-[(5-phenylfuran-2-yl)methylid ene]-1,2-oxazol-5-one
  • MW: 253.253 | Formula: C15H11NO3
  • H donors: 0 H acceptors: 1 LogP: 2.99 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=NOC(=O)/C/1=C\c1ccc(o1)c1ccccc1
  • InChi: 1S/C15H11NO3/c1-10-13(15(17)19-16-10)9-12-7-8-14(18-12)11-5-3-2-4-6-11/h2-9H,1H3/b13-9-
  • InChiKey: IWWQHOIKFFPVAC-LCYFTJDESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4Z)-3-methyl-4-[(5-phenyl-2-furyl)methylene]isoxazol-5-one
  • (4Z)-3-methyl-4-[(5-phenyl-2-furyl)methylene]-5-isoxazolone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Yersinia pestis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) Get druggable targets OG5_130885 All targets in OG5_130885
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885
Plasmodium berghei 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885
Theileria parva 4-diphosphocytidyl-2C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Get druggable targets OG5_130885 All targets in OG5_130885
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Get druggable targets OG5_130885 All targets in OG5_130885
Plasmodium knowlesi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative Get druggable targets OG5_130885 All targets in OG5_130885
Babesia bovis hypothetical protein Get druggable targets OG5_130885 All targets in OG5_130885
Treponema pallidum hypothetical protein Get druggable targets OG5_130885 All targets in OG5_130885
Plasmodium yoelii 4-diphosphocytidyl-2-c-methyl-d-erythritol kinase (ec 2.7.1.148) (cmk) (4-(cytidine-5'-diphospho)-2-c-methyl-d-erythritol kinase Get druggable targets OG5_130885 All targets in OG5_130885
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase Get druggable targets OG5_130885 All targets in OG5_130885
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) Get druggable targets OG5_130885 All targets in OG5_130885
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) hypothetical protein 0.0145 0.241 0.8575
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0175 0.299 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0081 0.0288
Trypanosoma cruzi galactokinase, putative 0.0026 0.0167 0.0894
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0378 0.1346
Mycobacterium ulcerans phosphomevalonate kinase 0.0026 0.0167 0.0252
Echinococcus granulosus galactokinase 0.0026 0.0167 0.0167
Trypanosoma cruzi mevalonate kinase, putative 0.0026 0.0167 0.0894
Brugia malayi Cytochrome P450 family protein 0.0022 0.0081 0.0288
Loa Loa (eye worm) hypothetical protein 0.0054 0.0704 0.2505
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0201 0.3483 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.1038 0.3694
Trichomonas vaginalis galactokinase, putative 0.0026 0.0167 0.5
Trypanosoma cruzi homoserine kinase 0.0026 0.0167 0.0894
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1038 1
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0175 0.299 0.5
Mycobacterium ulcerans mevalonate kinase, Erg12 0.0026 0.0167 0.0252
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1038 1
Echinococcus multilocularis N acetylgalactosamine kinase 0.0026 0.0167 0.0167
Trypanosoma cruzi galactokinase, putative 0.0026 0.0167 0.0894
Trichomonas vaginalis galactokinase, putative 0.0026 0.0167 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0704 0.2505
Echinococcus granulosus N acetylgalactosamine kinase 0.0026 0.0167 0.0167
Brugia malayi mevalonate kinase family protein 0.0026 0.0167 0.0593
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.1038 0.1038
Trypanosoma cruzi homoserine kinase 0.0026 0.0167 0.0894
Loa Loa (eye worm) hypothetical protein 0.0145 0.241 0.8575
Trichomonas vaginalis galactokinase, putative 0.0026 0.0167 0.5
Trypanosoma brucei homoserine kinase 0.0026 0.0167 0.0894
Loa Loa (eye worm) hypothetical protein 0.0166 0.281 1
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0201 0.3483 0.5
Brugia malayi galactokinase family protein 0.0026 0.0167 0.0593
Giardia lamblia Mevalonate kinase 0.0026 0.0167 0.5
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0186 0.3199 0.5
Schistosoma mansoni hypothetical protein 0.0185 0.3175 1
Mycobacterium ulcerans galactokinase 0.0026 0.0167 0.0252
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0026 0.0167 0.5
Schistosoma mansoni mevalonate kinase 0.0026 0.0167 0.0524
Loa Loa (eye worm) hypothetical protein 0.0037 0.0378 0.1346
Echinococcus multilocularis muscleblind protein 0.0166 0.281 0.281
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.1038 0.3694
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1038 1
Schistosoma mansoni galactokinase 0.0026 0.0167 0.0524
Echinococcus multilocularis geminin 0.0185 0.3175 0.3175
Toxoplasma gondii GHMP kinase, putative 0.0026 0.0167 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0378 0.1191
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0026 0.0167 0.0894
Leishmania major mevalonate kinase, putative 0.0026 0.0167 0.0894
Schistosoma mansoni hypothetical protein 0.0185 0.3175 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0704 0.2505
Echinococcus granulosus muscleblind protein 0.0166 0.281 0.281
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.1038 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.1038 0.1038
Brugia malayi hypothetical protein 0.0145 0.241 0.8575
Trypanosoma brucei mevalonate kinase, putative 0.0026 0.0167 0.0894
Brugia malayi Muscleblind-like protein 0.0166 0.281 1
Trichomonas vaginalis galactokinase, putative 0.0026 0.0167 0.5
Mycobacterium ulcerans homoserine kinase 0.0026 0.0167 0.0252
Loa Loa (eye worm) galactokinase 0.0026 0.0167 0.0593
Onchocerca volvulus Huntingtin homolog 0.0145 0.241 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.281 1
Echinococcus multilocularis Mevalonate galactokinase 0.0026 0.0167 0.0167
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.1038 1
Leishmania major galactokinase-like protein 0.0026 0.0167 0.0894
Echinococcus granulosus Mevalonate galactokinase 0.0026 0.0167 0.0167
Echinococcus multilocularis neuropeptide s receptor 0.0546 1 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.1038 0.3269
Leishmania major phosphomevalonate kinase protein, putative 0.0026 0.0167 0.0894
Onchocerca volvulus Huntingtin homolog 0.0145 0.241 0.5
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0201 0.3483 1
Brugia malayi Cytochrome P450 family protein 0.0054 0.0698 0.2484
Loa Loa (eye worm) CYP4Cod1 0.0022 0.0081 0.0288
Echinococcus granulosus neuropeptide receptor A26 0.0546 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0081 0.0288
Loa Loa (eye worm) hypothetical protein 0.0026 0.0167 0.0593
Treponema pallidum hypothetical protein 0.0201 0.3483 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0546 1 1
Echinococcus multilocularis galactokinase 0.0026 0.0167 0.0167
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0704 0.2505
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0464 0.0464
Echinococcus multilocularis muscleblind protein 1 0.0166 0.281 0.281
Echinococcus granulosus geminin 0.0185 0.3175 0.3175
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0175 0.299 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0054 0.0698 0.2484
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0464 0.0464
Leishmania major homoserine kinase, putative 0.0026 0.0167 0.0894
Brugia malayi Cytochrome P450 family protein 0.0022 0.0081 0.0288

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 uM Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or standard pyruvate kinase/lactate dehydrogenase-coupled absorbance-based assay ChEMBL. 21903402

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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