Detailed information for compound 115045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 228.247 | Formula: C13H12N2O2
  • H donors: 3 H acceptors: 2 LogP: 2.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(c(c1)O)/C=N/Nc1ccccc1
  • InChi: 1S/C13H12N2O2/c16-12-7-6-10(13(17)8-12)9-14-15-11-4-2-1-3-5-11/h1-9,15-17H/b14-9+
  • InChiKey: ZNNMXRMLLZVIRS-NTEUORMPSA-N  


Substructure search Similarity search

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
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0126 0.0959 0.3447
Brugia malayi thymidylate synthase 0.0249 0.211 0.314
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0031 0.0067 0.0319
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0037 0.0127 0.1327
Onchocerca volvulus 0.0126 0.0959 0.1428
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0126 0.0959 0.0959
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0031 0.0067 0.0319
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0126 0.0959 0.0959
Brugia malayi folate-like transporter 3 0.0132 0.1018 0.1515
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0126 0.0959 0.0959
Onchocerca volvulus Folate transporter 1 homolog 0.0132 0.1018 0.1515
Echinococcus granulosus dihydrofolate reductase 0.0123 0.0931 0.0931
Mycobacterium tuberculosis Probable oxidoreductase 0.0031 0.0067 0.0319
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0554 0.4958 0.4958
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0249 0.211 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0126 0.0959 0.0959
Plasmodium falciparum amino acid transporter, putative 0.0126 0.0959 0.3447
Loa Loa (eye worm) hypothetical protein 0.0742 0.672 1
Leishmania major pteridine reductase 1 0.0551 0.493 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0126 0.0959 0.1428
Onchocerca volvulus 0.0132 0.1018 0.1515
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0031 0.0067 0.0242
Echinococcus granulosus sodium and chloride dependent glycine 0.0126 0.0959 0.0959
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0249 0.211 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0126 0.0959 0.1428
Onchocerca volvulus 0.0132 0.1018 0.1515
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0126 0.0959 0.0959
Brugia malayi Reduced folate carrier family protein 0.0132 0.1018 0.1515
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Echinococcus multilocularis sodium and chloride dependent glycine 0.0126 0.0959 0.0959
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0031 0.0067 0.0319
Toxoplasma gondii hypothetical protein 0.0126 0.0959 0.3447
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0126 0.0959 0.1428
Brugia malayi hypothetical protein 0.0126 0.0959 0.1428
Loa Loa (eye worm) dihydrofolate reductase 0.0123 0.0931 0.1386
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0118 0.0889 0.3195
Chlamydia trachomatis glutamine binding protein 0.0037 0.0127 0.1327
Loa Loa (eye worm) serotonin transporter b 0.0742 0.672 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0126 0.0959 0.0959
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0064 0.0379 0.1798
Brugia malayi Dihydrofolate reductase 0.0123 0.0931 0.1386
Schistosoma mansoni hypothetical protein 0.0024 0.0006 0.0009
Giardia lamblia Hypothetical protein 0.0132 0.1018 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0126 0.0959 0.1428
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0321 0.2784 1
Onchocerca volvulus Folate transporter 1 homolog 0.0132 0.1018 0.1515
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0126 0.0959 0.1428
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0126 0.0959 0.1428
Brugia malayi dihydrofolate reductase family protein 0.0123 0.0931 0.1386
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0051 0.0262 0.0262
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0742 0.672 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0126 0.0959 0.1428
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Onchocerca volvulus 0.0249 0.211 0.314
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0123 0.0931 0.4413
Echinococcus multilocularis nmda type glutamate receptor 0.0051 0.0262 0.0262
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0126 0.0959 0.1428
Echinococcus granulosus serotonin transporter 0.0742 0.672 0.672
Plasmodium falciparum transporter, putative 0.0126 0.0959 0.3447
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0321 0.2784 1
Plasmodium vivax amine transporter, putative 0.0126 0.0959 0.3447
Toxoplasma gondii hypothetical protein 0.0126 0.0959 0.3447
Loa Loa (eye worm) hypothetical protein 0.0742 0.672 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0126 0.0959 0.1428
Loa Loa (eye worm) hypothetical protein 0.0126 0.0959 0.1428
Echinococcus multilocularis dihydrofolate reductase 0.0123 0.0931 0.0931
Loa Loa (eye worm) hypothetical protein 0.0126 0.0959 0.1428
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0126 0.0959 0.1428
Echinococcus multilocularis thymidylate synthase 0.0249 0.211 0.211
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0742 0.672 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0126 0.0959 0.0959
Onchocerca volvulus 0.0126 0.0959 0.1428
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0249 0.211 0.314
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0126 0.0959 0.1428
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Onchocerca volvulus 0.0742 0.672 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0321 0.2784 0.5647
Plasmodium vivax hypothetical protein, conserved 0.0126 0.0959 0.3447
Echinococcus granulosus thymidylate synthase 0.0249 0.211 0.211
Treponema pallidum sodium- and chloride- dependent transporter 0.0742 0.672 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0959 0.1428
Loa Loa (eye worm) norepinephrine transporter 0.0742 0.672 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0742 0.672 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0123 0.0931 0.4413
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0126 0.0959 0.0959
Echinococcus multilocularis serotonin transporter 0.0742 0.672 0.672
Brugia malayi hypothetical protein 0.0118 0.0889 0.1323
Leishmania major oxidoreductase-like protein 0.0031 0.0067 0.0137
Echinococcus granulosus tm gpcr rhodopsin 0.0554 0.4958 0.4958
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0321 0.2784 0.5725
Onchocerca volvulus 0.0132 0.1018 0.1515
Schistosoma mansoni sodium/chloride dependent transporter 0.0126 0.0959 0.1428
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0123 0.0931 0.4413
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0064 0.0379 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0126 0.0959 0.3447
Echinococcus granulosus Major facilitator superfamily general substrate transporter 0.0393 0.3452 0.3452
Onchocerca volvulus 0.0132 0.1018 0.1515
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0126 0.0959 0.1428
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0037 0.0127 0.0603
Schistosoma mansoni sodium/chloride dependent transporter 0.0742 0.672 1
Toxoplasma gondii hypothetical protein 0.0269 0.2294 0.824
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0031 0.0067 0.0242
Trypanosoma brucei pteridine reductase 1 0.0543 0.4862 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0126 0.0959 0.1428
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Echinococcus multilocularis Major facilitator superfamily, general substrate transporter 0.0393 0.3452 0.3452
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0321 0.2784 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0959 0.1428
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Echinococcus multilocularis folate receptor beta 0.1093 1 1
Onchocerca volvulus Folate transporter 1 homolog 0.0132 0.1018 0.1515
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0321 0.2784 1
Entamoeba histolytica hypothetical protein 0.0132 0.1018 1
Onchocerca volvulus 0.0031 0.0067 0.01
Schistosoma mansoni hypothetical protein 0.0392 0.3447 0.513
Loa Loa (eye worm) reduced folate carrier family protein 0.0132 0.1018 0.1515
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0126 0.0959 0.1428
Loa Loa (eye worm) hypothetical protein 0.0742 0.672 1
Trypanosoma brucei oxidoreductase-like protein 0.0031 0.0067 0.0138
Echinococcus granulosus nmda type glutamate receptor 0.0051 0.0262 0.0262
Mycobacterium ulcerans short chain dehydrogenase 0.0031 0.0067 0.0319
Loa Loa (eye worm) hypothetical protein 0.0126 0.0959 0.1428
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0064 0.0379 0.1798
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Onchocerca volvulus 0.0126 0.0959 0.1428
Loa Loa (eye worm) hypothetical protein 0.0126 0.0959 0.1428
Trichomonas vaginalis conserved hypothetical protein 0.0118 0.0889 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0126 0.0959 0.1428
Loa Loa (eye worm) hypothetical protein 0.0126 0.0959 0.1428
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0037 0.0127 0.0603
Mycobacterium tuberculosis Hypothetical protein 0.0118 0.0889 0.4215
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0126 0.0959 0.3447
Loa Loa (eye worm) thymidylate synthase 0.0249 0.211 0.314
Chlamydia trachomatis dihydrofolate reductase 0.0123 0.0931 0.9706
Schistosoma mansoni sodium/chloride dependent transporter 0.0126 0.0959 0.1428
Schistosoma mansoni dihydrofolate reductase 0.0123 0.0931 0.1386
Mycobacterium ulcerans thymidylate synthase 0.0249 0.211 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.1018 0.1515
Echinococcus multilocularis sodium and chloride dependent glycine 0.0126 0.0959 0.0959
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0126 0.0959 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 350 uM Inhibitory concentration against phosphoylation of angiotensin I catalyzed by protein-tyrosine kinase p56lck ChEMBL. No reference
IC50 (binding) = 350 uM Inhibitory concentration against phosphoylation of angiotensin I catalyzed by protein-tyrosine kinase p56lck ChEMBL. No reference
MIC80 (functional) = 31 ug ml-1 Antifungal activity against Candida albicans ATCC 10231 by NCCLS method ChEMBL. 25127462

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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