Detailed information for compound 1806642

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.386 | Formula: C20H21NO3
  • H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
  • InChi: 1S/C20H21NO3/c1-2-24-20(23)18(15-17-11-7-4-8-12-17)21-19(22)14-13-16-9-5-3-6-10-16/h3-14,18H,2,15H2,1H3,(H,21,22)/b14-13+/t18-/m0/s1
  • InChiKey: MTDQRDFWOCTQFN-JKGDOXCYSA-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
Loa Loa (eye worm) hypothetical protein 0.01 0.0575 0.0868
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0053 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.01 0.0575 0.0868
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0047 0.0192 0.0199
Echinococcus multilocularis flap endonuclease 1 0.0028 0.0052 0.0054
Trypanosoma brucei DNA polymerase eta, putative 0.0048 0.0198 0.0299
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0028 0.0052 0.1335
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.01 0.0575 0.0598
Brugia malayi tailless protein 0.0047 0.0192 0.029
Onchocerca volvulus 0.01 0.0575 1
Schistosoma mansoni DNA polymerase eta 0.0048 0.0198 0.0198
Entamoeba histolytica hypothetical protein 0.0039 0.013 0.0196
Schistosoma mansoni hypothetical protein 0.0182 0.1167 0.1167
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0935 0.6619 0.6882
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.01 0.0575 0.0868
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0342 0.0356
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0028 0.0052 0.0079
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0342 0.0342
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0935 0.6619 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0206 0.0206
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.01 0.0575 0.0575
Echinococcus multilocularis nuclear receptor nhr 48 0.0047 0.0192 0.0199
Echinococcus multilocularis dna polymerase eta 0.0048 0.0198 0.0206
Schistosoma mansoni zinc finger protein 0.0047 0.0192 0.0192
Schistosoma mansoni retinoic acid receptor RXR 0.1402 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0206 0.0311
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0342 0.0342
Brugia malayi orphan nuclear receptor NR2E1 0.0047 0.0192 0.029
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0342 0.0342
Echinococcus granulosus Nuclear hormone receptor HR96 0.0047 0.0192 0.0192
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0046 0.0069
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0053 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Brugia malayi hypothetical protein 0.0027 0.0046 0.0069
Brugia malayi Nuclear hormone receptor family member nhr-40 0.01 0.0575 0.0868
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0047 0.0192 0.0199
Schistosoma mansoni Tr4/Tr2 (homologue) 0.01 0.0575 0.0575
Echinococcus granulosus thyroid hormone receptor alpha 0.0047 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Brugia malayi Nuclear hormone receptor-like 1 0.01 0.0575 0.0868
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1349 0.9617 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.01 0.0575 0.0868
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0034 0.0095 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0342 0.0517
Brugia malayi Nuclear hormone receptor-like 1 0.0053 0.0233 0.0352
Schistosoma mansoni steroid hormone receptor ad4bp 0.01 0.0575 0.0575
Schistosoma mansoni thyroid hormone receptor 0.01 0.0575 0.0575
Giardia lamblia Flap structure-specific endonuclease 0.0028 0.0052 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0233 0.0352
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0935 0.6619 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0028 0.0052 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.01 0.0575 0.0868
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Entamoeba histolytica hypothetical protein 0.0039 0.013 0.0196
Entamoeba histolytica Flap nuclease, putative 0.0028 0.0052 0.0079
Leishmania major hypothetical protein, conserved 0.0027 0.0046 0.0069
Plasmodium vivax flap endonuclease 1, putative 0.0028 0.0052 1
Echinococcus granulosus ecdysone induced protein 78C 0.01 0.0575 0.0575
Brugia malayi nuclear receptor RXR 0.0047 0.0192 0.029
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0047 0.0192 0.0199
Echinococcus granulosus flap endonuclease 1 0.0028 0.0052 0.0052
Entamoeba histolytica hypothetical protein 0.0039 0.013 0.0196
Brugia malayi Nuclear hormone receptor family member nhr-25 0.01 0.0575 0.0868
Echinococcus multilocularis geminin 0.0182 0.1167 0.1214
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0935 0.6619 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0046 0.0069
Brugia malayi Nuclear hormone receptor family member nhr-14 0.01 0.0575 0.0868
Onchocerca volvulus Bile acid receptor homolog 0.01 0.0575 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0198 0.0299
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.013 0.013
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0047 0.0192 0.0192
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.01 0.0575 0.0575
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0342 0.0342
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0053 0.0233 0.0352
Brugia malayi photoreceptor-specific nuclear receptor 0.01 0.0575 0.0868
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0053 0.0233 0.0242
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.01 0.0575 1
Onchocerca volvulus Protein ultraspiracle homolog 0.01 0.0575 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0233 0.0352
Leishmania major DNA polymerase eta, putative 0.0034 0.0095 0.0143
Brugia malayi nuclear receptor NHR-88 0.01 0.0575 0.0868
Brugia malayi Nuclear hormone receptor family member nhr-19 0.01 0.0575 0.0868
Echinococcus granulosus geminin 0.0182 0.1167 0.1167
Schistosoma mansoni nuclear hormone receptor 0.0047 0.0192 0.0192
Loa Loa (eye worm) nuclear receptor NHR-67 0.0047 0.0192 0.029
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Plasmodium falciparum flap endonuclease 1 0.0028 0.0052 1
Schistosoma mansoni nuclear receptor nhr-48 0.0047 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.01 0.0575 0.0868
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0342 0.0517
Brugia malayi hypothetical protein 0.0047 0.0192 0.029
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.01 0.0575 0.0575
Echinococcus multilocularis FTZ F1 alpha 0.01 0.0575 0.0598
Loa Loa (eye worm) nuclear hormone receptor 0.0047 0.0192 0.029
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.01 0.0575 0.0598
Brugia malayi ecdysone receptor 0.0047 0.0192 0.029
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0047 0.0192 0.029
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0206 0.0311
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.01 0.0575 0.0868
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0206 0.0206
Echinococcus multilocularis transcription factor Dp 1 0.0541 0.3768 0.3918
Echinococcus granulosus nuclear receptor 2DBD gamma 0.01 0.0575 0.0575
Brugia malayi Nuclear hormone receptor family member nhr-3 0.01 0.0575 0.0868
Brugia malayi hypothetical protein 0.0053 0.0233 0.0352
Brugia malayi nuclear hormone receptor family member nhr-6 0.0047 0.0192 0.029
Loa Loa (eye worm) flap endonuclease-1 0.0028 0.0052 0.0079
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0935 0.6619 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0047 0.0192 0.0192
Brugia malayi RNA binding protein 0.0068 0.0342 0.0517
Brugia malayi Flap endonuclease-1 0.0028 0.0052 0.0079
Mycobacterium ulcerans DNA polymerase IV 0.0021 0 0.5
Schistosoma mansoni flap endonuclease-1 0.0025 0.0033 0.0033
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0047 0.0192 0.0192
Brugia malayi nuclear receptor NHR-67 0.0047 0.0192 0.029
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0206 0.0214
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.01 0.0575 0.0868
Loa Loa (eye worm) hypothetical protein 0.01 0.0575 0.0868
Echinococcus granulosus dna polymerase eta 0.0048 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0053 0.0233 0.0352
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Brugia malayi TAR-binding protein 0.0068 0.0342 0.0517
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0053 0.0233 0.0233
Loa Loa (eye worm) steroid hormone receptor 0.01 0.0575 0.0868
Schistosoma mansoni nuclear receptor 0.0047 0.0192 0.0192
Echinococcus multilocularis ecdysone induced protein 78C 0.01 0.0575 0.0598
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0046 0.0069
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0935 0.6619 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.01 0.0575 0.0598
Loa Loa (eye worm) hypothetical protein 0.0053 0.0233 0.0352
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.01 0.0575 0.0575
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.01 0.0575 0.0575
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0935 0.6619 0.6619
Brugia malayi ImpB/MucB/SamB family protein 0.0048 0.0198 0.0299
Loa Loa (eye worm) hypothetical protein 0.01 0.0575 0.0868
Echinococcus granulosus tar DNA binding protein 0.0068 0.0342 0.0342
Schistosoma mansoni retinoid-x-receptor (RXR) 0.01 0.0575 0.0575
Brugia malayi conserved hypotetical protein 0.0047 0.0192 0.029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0206 0.0206
Brugia malayi Nuclear hormone receptor family member nhr-25 0.01 0.0575 0.0868
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0069
Schistosoma mansoni RAR-like nuclear receptor 0.01 0.0575 0.0575
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0206 0.0206
Schistosoma mansoni hypothetical protein 0.0182 0.1167 0.1167
Brugia malayi nuclear hormone receptor family member odr-7 0.0047 0.0192 0.029
Schistosoma mansoni nuclear hormone receptor 0.01 0.0575 0.0575
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.013 0.013
Brugia malayi nuclear hormone receptor 0.0047 0.0192 0.029
Loa Loa (eye worm) DR-78 0.0047 0.0192 0.029
Brugia malayi Nuclear hormone receptor family member nhr-1 0.01 0.0575 0.0868
Loa Loa (eye worm) hypothetical protein 0.01 0.0575 0.0868
Echinococcus granulosus nuclear receptor nhr 48 0.0047 0.0192 0.0192
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.01 0.0575 0.0575
Brugia malayi Nuclear hormone receptor-like 1 0.0053 0.0233 0.0352
Brugia malayi Steroid receptor seven-up type 2 0.01 0.0575 0.0868
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0028 0.0052 0.0079
Brugia malayi Nuclear hormone receptor E75 0.0047 0.0192 0.029
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.01 0.0575 0.0598
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.01 0.0575 0.0868
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.01 0.0575 0.0575
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0047 0.0192 0.029
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.01 0.0575 0.0575
Brugia malayi ecdysteroid receptor 0.01 0.0575 0.0868
Trypanosoma cruzi DNA polymerase eta, putative 0.0048 0.0198 0.0299
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0342 0.0342
Brugia malayi nuclear receptor NHR-88 0.0047 0.0192 0.029
Schistosoma mansoni thyroid hormone receptor 0.01 0.0575 0.0575
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0935 0.6619 0.6619
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Trypanosoma cruzi DNA polymerase eta, putative 0.0034 0.0095 0.0143
Brugia malayi Nuclear hormone receptor family member nhr-31 0.01 0.0575 0.0868
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0047 0.0192 0.0192
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.01 0.0575 0.0598
Loa Loa (eye worm) hypothetical protein 0.01 0.0575 0.0868
Leishmania major DNA polymerase eta, putative 0.0048 0.0198 0.0299
Echinococcus granulosus nuclear receptor 2DBD gamma 0.01 0.0575 0.0575
Brugia malayi Nuclear hormone receptor family member nhr-19 0.01 0.0575 0.0868
Brugia malayi hypothetical protein 0.0039 0.013 0.0196
Schistosoma mansoni hypothetical protein 0.0039 0.013 0.013
Echinococcus granulosus Nuclear hormone receptor HR96 0.0047 0.0192 0.0192
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0935 0.6619 1
Brugia malayi Nuclear hormone receptor E75 0.0047 0.0192 0.029
Schistosoma mansoni nuclear hormone receptor 0.0047 0.0192 0.0192
Entamoeba histolytica hypothetical protein 0.0039 0.013 0.0196
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0935 0.6619 1
Brugia malayi nuclear hormone receptor 0.01 0.0575 0.0868
Echinococcus multilocularis thyroid hormone receptor alpha 0.01 0.0575 0.0598
Schistosoma mansoni nuclear receptor 0.0047 0.0192 0.0192
Echinococcus granulosus transcription factor Dp 1 0.0541 0.3768 0.3768
Mycobacterium ulcerans DNA polymerase IV 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0028 0.0052 0.0079
Brugia malayi nuclear receptor RXR 0.0053 0.0233 0.0352
Schistosoma mansoni coup transcription factor 0.01 0.0575 0.0575
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Loa Loa (eye worm) hypothetical protein 0.0047 0.0192 0.029
Echinococcus granulosus FTZ F1 alpha 0.01 0.0575 0.0575
Loa Loa (eye worm) RNA binding protein 0.0068 0.0342 0.0517
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.01 0.0575 0.0598
Loa Loa (eye worm) hypothetical protein 0.0053 0.0233 0.0352
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.013 0.0135
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.01 0.0575 0.0868
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0342 0.0517
Brugia malayi Nuclear hormone receptor family member nhr-49 0.01 0.0575 0.0868
Brugia malayi hypothetical protein 0.0053 0.0233 0.0352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0206 0.0214
Brugia malayi Nuclear hormone receptor family member nhr-41 0.01 0.0575 0.0868
Brugia malayi steroid hormone receptor 0.01 0.0575 0.0868
Brugia malayi hypothetical protein 0.0047 0.0192 0.029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.01 0.0575 0.0868
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.01 0.0575 0.0868
Loa Loa (eye worm) hypothetical protein 0.01 0.0575 0.0868
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0206 0.0206
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0047 0.0192 0.0199

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5 ml Antitumor activity against mouse EAC allografted in CF1 mouse assessed as tumor volume at 33 mg/kg/day measured on day 7 ChEMBL. 592322

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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