Detailed information for compound 17897

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.343 | Formula: C19H17NO3
  • H donors: 0 H acceptors: 3 LogP: 2.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)OC(=O)C[C@@H](c1ccccc1)CC(=O)C
  • InChi: 1S/C19H17NO3/c1-14(21)11-17(16-5-3-2-4-6-16)12-19(22)23-18-9-7-15(13-20)8-10-18/h2-10,17H,11-12H2,1H3/t17-/m0/s1
  • InChiKey: ZFHLBMNXMJEKEK-KRWDZBQOSA-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
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0251 0.0211 0.0211
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.8872 1 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0261 0.0223 0.0223
Echinococcus multilocularis metabotropic glutamate receptor 5 0.049 0.0483 0.0483
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.0247 0.0848
Loa Loa (eye worm) RGC/RGC protein kinase 0.0073 0.001 0.001
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.5656 0.6349 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0093 0.0032 0.0032
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0138 0.0083 0.0083
Brugia malayi thymidylate synthase 0.1808 0.198 0.198
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.0155 0.0155
Echinococcus multilocularis Excitatory amino acid transporter 0.0126 0.0069 0.0069
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0417 0.04 0.04
Echinococcus multilocularis excitatory amino acid transporter 2 0.0126 0.0069 0.0069
Loa Loa (eye worm) hypothetical protein 0.0073 0.001 0.001
Schistosoma mansoni metabotropic glutamate receptor 0.0333 0.0305 0.0305
Onchocerca volvulus 0.1808 0.198 1
Mycobacterium tuberculosis Probable oxidoreductase 0.1098 0.1173 0.1112
Brugia malayi hypothetical protein 0.0073 0.001 0.001
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0228 0.0185 0.0185
Schistosoma mansoni ATP-binding cassette transporter 0.0188 0.014 0.014
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1808 0.198 0.1913
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0073 0.001 0.001
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0033 0.0033
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.5656 0.6349 0.5
Schistosoma mansoni hypothetical protein 0.0155 0.0103 0.0103
Loa Loa (eye worm) hypothetical protein 0.0073 0.001 0.001
Loa Loa (eye worm) glutamate receptor 0.0398 0.0378 0.0378
Echinococcus multilocularis nmda type glutamate receptor 0.0073 0.001 0.001
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.0247 0.0848
Loa Loa (eye worm) hypothetical protein 0.0073 0.001 0.001
Schistosoma mansoni glutamate receptor kainate 0.0346 0.0319 0.0319
Echinococcus granulosus glutamate NMDA receptor subunit 0.0188 0.014 0.014
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0073 0.001 0.0048
Echinococcus granulosus dihydrofolate reductase 0.8872 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.0247 0.0848
Echinococcus multilocularis thymidylate synthase 0.1808 0.198 0.198
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.8872 1 1
Echinococcus granulosus voltage dependent calcium channel subunit 0.0301 0.0268 0.0268
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0289 0.0254 0.0254
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0333 0.0305 0.0305
Echinococcus granulosus glutamate receptor 2 0.0192 0.0144 0.0144
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0138 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0073 0.001 0.001
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0661 0.0677 0.0677
Brugia malayi Glutamate receptor 1 precursor 0.0188 0.014 0.014
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0228 0.0185 0.0185
Echinococcus granulosus nmda type glutamate receptor 0.0073 0.001 0.001
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0419 0.0402 0.0402
Echinococcus granulosus neutral amino acid transporter A 0.0126 0.0069 0.0069
Echinococcus multilocularis glutamate receptor 2 0.0188 0.014 0.014
Schistosoma mansoni hypothetical protein 0.007 0.0005 0.0005
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.0247 0.0848
Echinococcus multilocularis receptor type guanylyl cyclase 0.0073 0.001 0.001
Echinococcus multilocularis neutral amino acid transporter A 0.0126 0.0069 0.0069
Onchocerca volvulus 0.0229 0.0186 0.0941
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0145 0.0092 0.0092
Brugia malayi Guanylyl cyclase protein 23 0.0073 0.001 0.001
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0011 0.0011
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.0083 0.0014
Echinococcus multilocularis Excitatory amino acid transporter 0.0126 0.0069 0.0069
Echinococcus multilocularis tyrosine kinase 0.0073 0.001 0.001
Schistosoma mansoni glutamate receptor kainate 0.0346 0.0319 0.0319
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0073 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0073 0.001 0.001
Echinococcus granulosus excitatory amino acid transporter 2 0.0126 0.0069 0.0069
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.086 0.0903 0.141
Schistosoma mansoni glutamate receptor AMPA 0.0188 0.014 0.014
Brugia malayi Dihydrofolate reductase 0.8872 1 1
Loa Loa (eye worm) glutamate receptor 1 0.0188 0.014 0.014
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.5656 0.6349 1
Echinococcus multilocularis dihydrofolate reductase 0.8872 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0419 0.0402 0.0402
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0419 0.0402 0.0402
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.0247 0.0848
Schistosoma mansoni glutamate receptor AMPA 0.0188 0.014 0.014
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0419 0.0402 0.0402
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.0247 1
Loa Loa (eye worm) glutamate receptor 0.0157 0.0105 0.0105
Brugia malayi metabotropic glutamate receptor type 2 0.023 0.0188 0.0188
Echinococcus multilocularis glutamate receptor 2 0.0192 0.0144 0.0144
Echinococcus multilocularis glutamate receptor 2 0.0261 0.0223 0.0223
Chlamydia trachomatis dihydrofolate reductase 0.8872 1 1
Echinococcus granulosus Excitatory amino acid transporter 0.0126 0.0069 0.0069
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.007 0.0005 0.0005
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 0.0247 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.001 0.001
Echinococcus granulosus glutamate receptor subunit protein glur 0.007 0.0005 0.0005
Brugia malayi Receptor family ligand binding region containing protein 0.0138 0.0083 0.0083
Schistosoma mansoni glutamate receptor kainate 0.0188 0.014 0.014
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0301 0.0268 0.0268
Echinococcus granulosus thymidylate synthase 0.1808 0.198 0.198
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.007 0.0005 0.0005
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0073 0.001 0.001
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0419 0.0402 0.0402
Echinococcus granulosus excitatory amino acid transporter 3 0.0126 0.0069 0.0069
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0126 0.0069 0.0069
Echinococcus granulosus sodium:dicarboxylate symporter 0.0126 0.0069 0.0069
Echinococcus granulosus tyrosine kinase 0.0073 0.001 0.001
Brugia malayi hypothetical protein 0.086 0.0903 0.0903
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0228 0.0185 0.0185
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.0247 0.0848
Brugia malayi Pre-SET motif family protein 0.0201 0.0155 0.0155
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.0247 0.0848
Echinococcus granulosus neutral amino acid transporter A 0.0126 0.0069 0.0069
Echinococcus multilocularis NMDA receptor 0.0228 0.0185 0.0185
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0126 0.0069 0.0348
Loa Loa (eye worm) dihydrofolate reductase 0.8872 1 1
Treponema pallidum methyl-accepting chemotaxis protein (mcp2-1) 0.0612 0.0622 1
Loa Loa (eye worm) thymidylate synthase 0.1808 0.198 0.198
Schistosoma mansoni microtubule-associated protein tau 0.0667 0.0683 0.0683
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.5656 0.6349 0.5
Schistosoma mansoni tyrosine kinase 0.0073 0.001 0.001
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0419 0.0402 0.0402
Echinococcus granulosus neutral amino acid transporter 0.0126 0.0069 0.0069
Echinococcus multilocularis microtubule associated protein 2 0.0667 0.0683 0.0683
Brugia malayi Receptor family ligand binding region containing protein 0.0073 0.001 0.001
Schistosoma mansoni tyrosine kinase 0.0073 0.001 0.001
Schistosoma mansoni protein kinase 0.0073 0.001 0.001
Brugia malayi Glutamate receptor 2 precursor 0.0188 0.014 0.014
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0126 0.0069 0.0069
Schistosoma mansoni glutamate receptor NMDA 0.0188 0.014 0.014
Echinococcus granulosus metabotropic glutamate receptor 2 0.0333 0.0305 0.0305
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0325 0.0295 0.0295
Schistosoma mansoni dihydrofolate reductase 0.8872 1 1
Echinococcus granulosus glutamate receptor 2 0.0261 0.0223 0.0223
Loa Loa (eye worm) glutamate receptor 2 0.0188 0.014 0.014
Onchocerca volvulus 0.0073 0.001 0.0048
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.5656 0.6349 0.5
Loa Loa (eye worm) RGC/RGC protein kinase 0.0073 0.001 0.001
Mycobacterium tuberculosis Hypothetical protein 0.086 0.0903 0.084
Leishmania major dihydrofolate reductase-thymidylate synthase 0.5656 0.6349 1
Echinococcus granulosus atrial natriuretic peptide receptor 0.0073 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0138 0.0083 0.0083
Schistosoma mansoni metabotropic glutamate receptor 0.023 0.0188 0.0188
Mycobacterium ulcerans short chain dehydrogenase 0.1098 0.1173 0.1099
Loa Loa (eye worm) hypothetical protein 0.0073 0.001 0.001
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1808 0.198 0.1924
Loa Loa (eye worm) hypothetical protein 0.049 0.0483 0.0483
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1808 0.198 0.198
Loa Loa (eye worm) excitatory amino acid transporter 0.0126 0.0069 0.0069
Brugia malayi Excitatory amino acid transporter 0.0126 0.0069 0.0069
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.8872 1 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0126 0.0069 0.5
Echinococcus granulosus receptor type guanylyl cyclase 0.0073 0.001 0.001
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0126 0.0069 0.0069
Echinococcus granulosus excitatory amino acid transporter 2 0.0126 0.0069 0.0069
Brugia malayi Metabotropic glutamate receptor precursor. 0.0398 0.0378 0.0378
Brugia malayi Cache domain containing protein 0.0133 0.0078 0.0078
Mycobacterium ulcerans thymidylate synthase 0.1808 0.198 0.1913
Echinococcus granulosus microtubule associated protein 2 0.0667 0.0683 0.0683
Loa Loa (eye worm) RGC/RGC protein kinase 0.0073 0.001 0.001
Echinococcus granulosus Excitatory amino acid transporter 0.0126 0.0069 0.0069
Echinococcus granulosus metabotropic glutamate receptor 5 0.049 0.0483 0.0483
Echinococcus multilocularis excitatory amino acid transporter 3 0.0126 0.0069 0.0069
Loa Loa (eye worm) hypothetical protein 0.0133 0.0078 0.0078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.0247 0.0848
Schistosoma mansoni glutamate receptor NMDA 0.0261 0.0223 0.0223
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.0247 1
Echinococcus granulosus nmda type glutamate receptor 0.0093 0.0032 0.0032
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0033 0.0033
Brugia malayi jmjC domain containing protein 0.0093 0.0033 0.0033
Echinococcus multilocularis neutral amino acid transporter A 0.0126 0.0069 0.0069
Echinococcus multilocularis glutamate receptor subunit protein glur 0.007 0.0005 0.0005
Onchocerca volvulus 0.0073 0.001 0.0048
Echinococcus multilocularis neutral amino acid transporter A 0.0126 0.0069 0.0069
Echinococcus granulosus voltage dependent calcium channel subunit 0.0661 0.0677 0.0677
Echinococcus multilocularis excitatory amino acid transporter 2 0.0126 0.0069 0.0069
Trichomonas vaginalis conserved hypothetical protein 0.086 0.0903 1
Schistosoma mansoni serine-rich repeat protein 0.0155 0.0103 0.0103
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0261 0.0223 0.0223
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0188 0.014 0.014

Activities

Activity type Activity value Assay description Source Reference
Ka (ADMET) = 58 min-1 Binding constant of the compound was determined ChEMBL. 2002457
Ks (ADMET) = 91 uM Acylation rate constant of the compound ChEMBL. 2002457
Ratio (ADMET) = 0.011 M-1 s-1 Second order rate constant of the compound for acylation( ka/Ks) ChEMBL. 2002457

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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