Detailed information for compound 302127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.318 | Formula: C14H19N3O5
  • H donors: 5 H acceptors: 5 LogP: -3.14 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(=O)O)N
  • InChi: 1S/C14H19N3O5/c1-16-14(22)11(6-8-2-4-9(18)5-3-8)17-13(21)10(15)7-12(19)20/h2-5,10-11,18H,6-7,15H2,1H3,(H,16,22)(H,17,21)(H,19,20)/t10-,11-/m0/s1
  • InChiKey: LUHXTNFKFHSKGZ-QWRGUYRKSA-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
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0065 0.079 0.0784
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0065 0.079 0.0784
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0065 0.079 0.1196
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.0373
Echinococcus multilocularis thyroid hormone receptor alpha 0.0065 0.079 0.1196
Brugia malayi nuclear receptor NHR-67 0.0031 0.0303 0.0268
Brugia malayi hypothetical protein 0.0035 0.0355 0.0324
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0377 0.0347
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0035 0.0355 0.0537
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0092 0.1173 0.113
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0023 0.0196 0.0909
Echinococcus multilocularis GPCR, family 2 0.0017 0.0103 0.0156
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0612 0.0596
Loa Loa (eye worm) hypothetical protein 0.0086 0.1076 0.1131
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0127 0.1669 0.1712
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.0373
Brugia malayi nuclear receptor NHR-88 0.0031 0.0303 0.0268
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0296 0.0312
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0065 0.079 0.1053
Plasmodium falciparum DNA topoisomerase 2 0.0127 0.1669 1
Schistosoma mansoni thyroid hormone receptor 0.0065 0.079 0.1053
Schistosoma mansoni retinoic acid receptor RXR 0.0511 0.7093 1
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0103 0.0057
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0065 0.079 0.1053
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.079 0.1196
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.079 0.0784
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.068 0.39
Loa Loa (eye worm) hypothetical protein 0.0652 0.9077 0.9542
Brugia malayi Nuclear hormone receptor E75 0.0031 0.0303 0.0268
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.0373
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0065 0.079 0.0831
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Echinococcus granulosus thyroid hormone receptor alpha 0.0031 0.0303 0.0427
Echinococcus multilocularis nuclear receptor nhr 48 0.0031 0.0303 0.0458
Loa Loa (eye worm) hypothetical protein 0.0065 0.079 0.0831
Schistosoma mansoni coup transcription factor 0.0065 0.079 0.1053
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Onchocerca volvulus 0.0031 0.0303 0.0255
Loa Loa (eye worm) nuclear hormone receptor 0.0031 0.0303 0.0318
Entamoeba histolytica DNA topoisomerase II, putative 0.0127 0.1669 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0031 0.0303 0.0361
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0127 0.1669 0.2352
Loa Loa (eye worm) hypothetical protein 0.0027 0.0252 0.0265
Loa Loa (eye worm) hypothetical protein 0.0065 0.079 0.0831
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.079 0.1114
Schistosoma mansoni hypothetical protein 0.0017 0.0103 0.0077
Brugia malayi tailless protein 0.0031 0.0303 0.0268
Echinococcus multilocularis cpg binding protein 0.0032 0.0321 0.0486
Loa Loa (eye worm) steroid hormone receptor 0.0065 0.079 0.0831
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0477 0.6606 1
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0013 0.0049 0.0068
Brugia malayi photoreceptor-specific nuclear receptor 0.0065 0.079 0.0784
Leishmania major mitochondrial DNA topoisomerase II 0.01 0.1284 0.8585
Brugia malayi CXXC zinc finger family protein 0.003 0.0296 0.0262
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0013 0.0049 0.0051
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0115 0.1487 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0031 0.0303 0.0458
Toxoplasma gondii DNA topoisomerase 2, putative 0.0127 0.1669 1
Trypanosoma brucei DNA topoisomerase ii 0.01 0.1284 0.8585
Onchocerca volvulus 0.003 0.0296 0.0249
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0065 0.079 0.0831
Loa Loa (eye worm) hypothetical protein 0.0056 0.0663 0.0697
Schistosoma mansoni nuclear receptor 0.0031 0.0303 0.0361
Brugia malayi nuclear receptor RXR 0.0031 0.0303 0.0268
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0031 0.0303 0.0427
Schistosoma mansoni nuclear receptor 0.0031 0.0303 0.0361
Brugia malayi nuclear hormone receptor family member odr-7 0.0031 0.0303 0.0268
Loa Loa (eye worm) hypothetical protein 0.0086 0.1076 0.1131
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.079 0.0784
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0042 0.046 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0065 0.079 0.0784
Brugia malayi ecdysone receptor 0.0031 0.0303 0.0268
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0103 0.0057
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.079 0.1114
Brugia malayi hypothetical protein 0.0031 0.0303 0.0268
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0092 0.1173 0.113
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0031 0.0303 0.0458
Brugia malayi Nuclear hormone receptor-like 1 0.0035 0.0355 0.0324
Loa Loa (eye worm) hypothetical protein 0.0053 0.0612 0.0644
Loa Loa (eye worm) hypothetical protein 0.0036 0.0377 0.0396
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0013 0.0049 0.0068
Leishmania major DNA topoisomerase ii 0.0115 0.1487 1
Echinococcus granulosus nuclear receptor nhr 48 0.0031 0.0303 0.0427
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0683 0.9512 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0042 0.046 0.2539
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0023 0.0196 0.3578
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.0373
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0065 0.079 0.1053
Giardia lamblia DNA topoisomerase II 0.0122 0.1589 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0042 0.046 1
Brugia malayi nuclear receptor RXR 0.0035 0.0355 0.0324
Brugia malayi conserved hypotetical protein 0.0031 0.0303 0.0268
Echinococcus multilocularis rho GTPase activating protein 20 0.0013 0.0049 0.0073
Schistosoma mansoni RAR-like nuclear receptor 0.0065 0.079 0.1053
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0612 0.0596
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0042 0.046 1
Echinococcus granulosus cpg binding protein 0.0032 0.0321 0.0452
Chlamydia trachomatis DNA gyrase subunit B 0.0042 0.046 0.5167
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0031 0.0303 0.0268
Chlamydia trachomatis DNA gyrase subunit B 0.0069 0.0845 1
Brugia malayi Steroid receptor seven-up type 2 0.0065 0.079 0.0784
Loa Loa (eye worm) hypothetical protein 0.0065 0.079 0.0831
Schistosoma mansoni hypothetical protein 0.0017 0.0103 0.0077
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.01 0.1284 0.8585
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0303 0.0427
Echinococcus granulosus Nuclear hormone receptor HR96 0.0031 0.0303 0.0427
Schistosoma mansoni steroid hormone receptor ad4bp 0.0065 0.079 0.1053
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0035 0.0355 0.05
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0035 0.0355 0.0435
Brugia malayi Nuclear hormone receptor-like 1 0.0035 0.0355 0.0324
Loa Loa (eye worm) hypothetical protein 0.0065 0.079 0.0831
Echinococcus multilocularis FTZ F1 alpha 0.0065 0.079 0.1196
Onchocerca volvulus Protein ultraspiracle homolog 0.0065 0.079 0.0745
Chlamydia trachomatis DNA gyrase subunit A 0.0023 0.0196 0.1849
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0612 0.0644
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0031 0.0303 0.0255
Brugia malayi nuclear hormone receptor family member nhr-6 0.0031 0.0303 0.0268
Plasmodium falciparum DNA gyrase subunit B 0.0042 0.046 0.2539
Schistosoma mansoni cpg binding protein 0.003 0.0296 0.0352
Loa Loa (eye worm) hypothetical protein 0.0017 0.0103 0.0108
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0065 0.079 0.1053
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0013 0.0049 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0303 0.0458
Chlamydia trachomatis DNA gyrase subunit A 0.0023 0.0196 0.1849
Plasmodium vivax DNA gyrase subunit B, putative 0.0042 0.046 0.2539
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0065 0.079 0.1114
Echinococcus granulosus GPCR family 2 0.0017 0.0103 0.0145
Schistosoma mansoni zinc finger protein 0.0031 0.0303 0.0361
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0115 0.1487 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.01 0.1284 0.8585
Schistosoma mansoni hypothetical protein 0.0017 0.0103 0.0077
Loa Loa (eye worm) hypothetical protein 0.0065 0.079 0.0831
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0065 0.079 0.1196
Schistosoma mansoni thyroid hormone receptor 0.0065 0.079 0.1053
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0127 0.1669 0.2526
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0065 0.079 0.0831
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Loa Loa (eye worm) hypothetical protein 0.0056 0.0663 0.0697
Schistosoma mansoni hypothetical protein 0.0036 0.0377 0.0466
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.079 0.0784
Trypanosoma cruzi DNA topoisomerase II, putative 0.0115 0.1487 1
Schistosoma mansoni nuclear hormone receptor 0.0031 0.0303 0.0361
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0035 0.0355 0.0435
Loa Loa (eye worm) hypothetical protein 0.0027 0.0252 0.0265
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0127 0.1669 0.1712
Plasmodium vivax DNA gyrase subunit A, putative 0.0023 0.0196 0.0909
Brugia malayi nuclear hormone receptor 0.0683 0.9512 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0103 0.0156
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.079 0.1196
Loa Loa (eye worm) DR-78 0.0031 0.0303 0.0318
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Echinococcus granulosus FTZ F1 alpha 0.0065 0.079 0.1114
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0065 0.079 0.0784
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0023 0.0196 0.3578
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0065 0.079 0.1196
Schistosoma mansoni DNA topoisomerase II 0.0127 0.1669 0.23
Trypanosoma cruzi DNA topoisomerase II, putative 0.0115 0.1487 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0127 0.1669 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0103 0.0108
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0031 0.0303 0.0361
Onchocerca volvulus Bile acid receptor homolog 0.0065 0.079 0.0745
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.079 0.0784
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Mycobacterium ulcerans DNA gyrase subunit A 0.0023 0.0196 0.3578
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0031 0.0303 0.0255
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Loa Loa (eye worm) hypothetical protein 0.0065 0.079 0.0831
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0065 0.079 0.1114
Schistosoma mansoni cpg binding protein 0.0032 0.0321 0.0387
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.079 0.0784
Brugia malayi orphan nuclear receptor NR2E1 0.0031 0.0303 0.0268
Brugia malayi Probable DNA topoisomerase II 0.0127 0.1669 0.1712
Schistosoma mansoni nuclear hormone receptor 0.0031 0.0303 0.0361
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0042 0.046 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0031 0.0303 0.0318
Brugia malayi nuclear hormone receptor 0.0065 0.079 0.0784
Onchocerca volvulus 0.0065 0.079 0.0745
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.0778 0.1035
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0103 0.0145
Echinococcus granulosus Nuclear hormone receptor HR96 0.0031 0.0303 0.0427
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0035 0.0355 0.0373
Schistosoma mansoni hypothetical protein 0.0017 0.0103 0.0077
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.079 0.0784
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0065 0.079 0.0831
Schistosoma mansoni cpg binding protein 0.0032 0.0321 0.0387
Brugia malayi hypothetical protein 0.0031 0.0303 0.0268
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0065 0.079 0.0784
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0065 0.079 0.0784
Schistosoma mansoni nuclear receptor nhr-48 0.0031 0.0303 0.0361
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0065 0.079 0.1196
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0065 0.079 0.0831
Loa Loa (eye worm) hypothetical protein 0.0027 0.0252 0.0265
Loa Loa (eye worm) hypothetical protein 0.0065 0.079 0.0831
Brugia malayi hypothetical protein 0.0035 0.0355 0.0324
Brugia malayi Nuclear hormone receptor E75 0.0031 0.0303 0.0268
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0065 0.079 0.1053
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0103 0.0156
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0065 0.079 0.1114
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.079 0.0784
Brugia malayi nuclear receptor NHR-88 0.0065 0.079 0.0784
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0511 0.7093 1
Echinococcus granulosus ecdysone induced protein 78C 0.0065 0.079 0.1114
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0103 0.0145
Plasmodium vivax DNA topoisomerase II, putative 0.0127 0.1669 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0065 0.079 0.1196
Loa Loa (eye worm) DNA topoisomerase III 0.0013 0.0049 0.0051
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0065 0.079 0.0831
Schistosoma mansoni nuclear hormone receptor 0.0065 0.079 0.1053
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0065 0.079 0.0831
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0065 0.079 0.0784
Loa Loa (eye worm) hypothetical protein 0.0065 0.079 0.0831
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0013 0.0049 0.0073
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0065 0.079 0.1114
Brugia malayi ecdysteroid receptor 0.0065 0.079 0.0784
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Loa Loa (eye worm) hypothetical protein 0.0031 0.0303 0.0318
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0092 0.1173 0.113
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0031 0.0303 0.0458
Onchocerca volvulus 0.0031 0.0303 0.0255
Loa Loa (eye worm) hypothetical protein 0.0035 0.0355 0.0373
Loa Loa (eye worm) TOPoisomerase family member 0.0127 0.1669 0.1754
Brugia malayi steroid hormone receptor 0.0065 0.079 0.0784
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0065 0.079 0.1053
Plasmodium falciparum DNA gyrase subunit A 0.0023 0.0196 0.0909

Activities

Activity type Activity value Assay description Source Reference
Taste class (functional) = 0 Quality of taste by acting at receptor site; Bitter ChEMBL. 3712380

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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