Detailed information for compound 288221

Basic information

Technical information
  • TDR Targets ID: 288221
  • Name: methyl 1-[(7-methoxy-2-oxochromen-4-yl)methyl ]-4-(N-propanoylanilino)piperidine-4-carboxyl ate
  • MW: 478.537 | Formula: C27H30N2O6
  • H donors: 0 H acceptors: 3 LogP: 3.06 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1(CCN(CC1)Cc1cc(=O)oc2c1ccc(c2)OC)N(c1ccccc1)C(=O)CC
  • InChi: 1S/C27H30N2O6/c1-4-24(30)29(20-8-6-5-7-9-20)27(26(32)34-3)12-14-28(15-13-27)18-19-16-25(31)35-23-17-21(33-2)10-11-22(19)23/h5-11,16-17H,4,12-15,18H2,1-3H3
  • InChiKey: HOUIYIGMXZRWKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 1-[(7-methoxy-2-oxo-chromen-4-yl)methyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
  • 1-[(7-methoxy-2-oxo-1-benzopyran-4-yl)methyl]-4-[N-(1-oxopropyl)anilino]-4-piperidinecarboxylic acid methyl ester
  • methyl 1-[(7-methoxy-2-oxo-chromen-4-yl)methyl]-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate
  • 1-[(2-keto-7-methoxy-chromen-4-yl)methyl]-4-(N-propionylanilino)isonipecot methyl ester
  • methyl 1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-(phenyl-propanoylamino)piperidine-4-carboxylate
  • methyl 1-[(7-methoxy-2-oxo-chromen-4-yl)methyl]-4-(phenyl-propanoyl-amino)piperidine-4-carboxylate
  • 1-[(7-methoxy-2-oxo-4-chromenyl)methyl]-4-(1-oxopropyl-phenylamino)-4-piperidinecarboxylic acid methyl ester
  • 1-[(2-keto-7-methoxy-chromen-4-yl)methyl]-4-(phenyl-propionyl-amino)isonipecotic acid methyl ester

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
Trichomonas vaginalis glucosylceramidase, putative 0.0768 1 1
Leishmania major hypothetical protein, conserved 0.0139 0.1429 1
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381
Trypanosoma brucei glycosyl hydrolase-like protein 0.007 0.0489 0.2863
Echinococcus multilocularis vesicular acetylcholine transporter 0.0223 0.2573 0.2616
Echinococcus granulosus lysosomal alpha glucosidase 0.0733 0.9519 1
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381
Mycobacterium ulcerans alpha-L-fucosidase 0.0484 0.613 0.5
Schistosoma mansoni tubulin subunit beta 0.0043 0.0111 0.0117
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0223 0.2573 0.2573
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381
Loa Loa (eye worm) BEN-1 protein 0.0043 0.0111 0.0111
Brugia malayi Glycosyl hydrolases family 31 protein 0.0733 0.9519 0.9519
Trichomonas vaginalis glucosylceramidase, putative 0.0504 0.6399 0.6359
Giardia lamblia Beta tubulin 0.0043 0.0111 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0733 0.9519 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0223 0.2573 0.2616
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0139 0.1429 1
Brugia malayi Tubulin beta-1 chain 0.0043 0.0111 0.0111
Onchocerca volvulus Glucosylceramidase homolog 0.0504 0.6399 1
Trichomonas vaginalis glucosylceramidase, putative 0.0504 0.6399 0.6359
Loa Loa (eye worm) hypothetical protein 0.005 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.007 0.0489 0.0489
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0484 0.613 0.6397
Trichomonas vaginalis glucosylceramidase, putative 0.0504 0.6399 0.6359
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0218 0.0218
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.007 0.0489 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.007 0.0489 0.0489
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.007 0.0489 0.0381
Schistosoma mansoni alpha-l-fucosidase 0.0293 0.352 0.3698
Trichomonas vaginalis maltase-glucoamylase, putative 0.007 0.0489 0.0381
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0218 0.0218
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0768 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0043 0.0111 0.0111
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.007 0.0489 0.0381
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.007 0.0489 0.2863
Schistosoma mansoni tubulin subunit beta 0.0043 0.0111 0.0117
Trichomonas vaginalis glucosylceramidase, putative 0.0504 0.6399 0.6359
Schistosoma mansoni alpha-glucosidase 0.0733 0.9519 1
Schistosoma mansoni alpha-glucosidase 0.0733 0.9519 1
Loa Loa (eye worm) beta-tubulin 0.0043 0.0111 0.0111
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0128 0.128 0.1182
Plasmodium vivax tubulin beta chain, putative 0.0043 0.0111 0.5
Loa Loa (eye worm) tubulin beta chain 0.0043 0.0111 0.0111
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0139 0.1429 1
Schistosoma mansoni alpha glucosidase 0.007 0.0489 0.0513
Loa Loa (eye worm) BEN-1 protein 0.0043 0.0111 0.0111
Trichomonas vaginalis glucosylceramidase, putative 0.0504 0.6399 0.6359
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.007 0.0489 0.0381
Brugia malayi vesicular acetylcholine transporter unc-17 0.0223 0.2573 0.2573
Schistosoma mansoni tubulin subunit beta 0.0043 0.0111 0.0117
Trichomonas vaginalis glucosylceramidase, putative 0.0768 1 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.007 0.0489 0.0401
Trichomonas vaginalis glucosylceramidase, putative 0.0768 1 1
Giardia lamblia Beta tubulin 0.0043 0.0111 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0218 0.0218
Trichomonas vaginalis glucosylceramidase, putative 0.0504 0.6399 0.6359
Trichomonas vaginalis maltase-glucoamylase, putative 0.007 0.0489 0.0381
Trichomonas vaginalis glucosylceramidase, putative 0.0768 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0043 0.0111 0.0111
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0139 0.1429 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0043 0.0111 0.0111
Echinococcus granulosus neutral alpha glucosidase AB 0.007 0.0489 0.0401
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.007 0.0489 0.0381
Trichomonas vaginalis glucosylceramidase, putative 0.0768 1 1
Brugia malayi Alpha-L-fucosidase family protein 0.0293 0.352 0.352
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.007 0.0489 1
Schistosoma mansoni tubulin subunit beta 0.0043 0.0111 0.0117
Leishmania major alpha glucosidase II subunit, putative 0.007 0.0489 0.2863
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0733 0.9519 0.9519
Onchocerca volvulus 0.0139 0.1429 0.1591
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.007 0.0489 0.2863
Trypanosoma brucei glucosidase, putative 0.007 0.0489 0.2863
Trichomonas vaginalis glucosylceramidase, putative 0.0531 0.6769 0.6733
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381
Brugia malayi beta-tubulin, identical 0.0043 0.0111 0.0111
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.007 0.0489 1
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0489 0.2863
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.007 0.0489 0.0489
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0223 0.2573 0.3526
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381
Schistosoma mansoni vesicular acetylcholine transporter 0.0223 0.2573 0.2703
Trichomonas vaginalis sucrase-isomaltase, putative 0.007 0.0489 0.0381
Schistosoma mansoni tubulin subunit beta 0.0043 0.0111 0.0117
Loa Loa (eye worm) alpha-L-fucosidase 0.0293 0.352 0.352
Brugia malayi Glycosyl hydrolases family 31 protein 0.007 0.0489 0.0489
Giardia lamblia Beta tubulin 0.0043 0.0111 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381
Trichomonas vaginalis glucosylceramidase, putative 0.0504 0.6399 0.6359
Echinococcus multilocularis lysosomal alpha glucosidase 0.0733 0.9519 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0489 0.2863
Trypanosoma brucei Emopamil binding protein, putative 0.0139 0.1429 1
Schistosoma mansoni tubulin subunit beta 0.0043 0.0111 0.0117
Trypanosoma cruzi Emopamil binding protein, putative 0.0139 0.1429 1
Plasmodium falciparum tubulin beta chain 0.0043 0.0111 0.5
Leishmania major glycosyl hydrolase-like protein 0.007 0.0489 0.2863
Trypanosoma cruzi Emopamil binding protein, putative 0.0139 0.1429 1
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0484 0.613 0.6397
Onchocerca volvulus 0.0492 0.6242 0.9734
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.007 0.0489 1
Trichomonas vaginalis glucosylceramidase, putative 0.0531 0.6769 0.6733
Trichomonas vaginalis glucosylceramidase, putative 0.0768 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0128 0.128 0.1182
Trichomonas vaginalis alpha-glucosidase, putative 0.007 0.0489 0.0381

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 5 mg kg-1 Analgesic activity at 1 min following injection at 1 mg/kg into the lateral tail vein of the rat (55 degree centigrade hot plate assay) ChEMBL. 1847432

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

1 literature reference was collected for this gene.

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