Detailed information for compound 1729920

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 283.299 | Formula: C13H18FN3O3
  • H donors: 4 H acceptors: 3 LogP: 1.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@H](NC(=O)Nc1ccccc1F)CC(C)C
  • InChi: 1S/C13H18FN3O3/c1-8(2)7-11(12(18)17-20)16-13(19)15-10-6-4-3-5-9(10)14/h3-6,8,11,20H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
  • InChiKey: JTSSHCUIUIZLTB-NSHDSACASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Aminopeptidase N Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Brugia malayi Peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 28.8 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %
Echinococcus granulosus puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 975 aa 29.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0092 0.5607 0.4894
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0092 0.5607 0.4894
Trypanosoma brucei polo-like protein kinase 0.0104 0.6669 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0104 0.6669 0.6128
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.3503 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.6669 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0042 0.1395 0.3984
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.6669 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.3503 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.3503 0.5253
Schistosoma mansoni kinase 0.0053 0.231 0.3331
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.3503 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1395 0.1279
Entamoeba histolytica aminopeptidase, putative 0.0042 0.1395 0.2093
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.1395 0.2093
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.6669 1
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.6669 1
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.3503 0.5156
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1395 0.1279
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.2193 0.1513
Loa Loa (eye worm) hypothetical protein 0.0101 0.6411 0.7295
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.2193 0.1513
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.6669 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0042 0.1395 0.1931
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.1395 0.2093
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.3503 0.2449
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.6669 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0104 0.6669 0.6128
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.3503 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.8738 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0042 0.1395 0.1931
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0042 0.1395 0.1931
Brugia malayi serine/threonine-protein kinase plk-2 0.0104 0.6669 0.6128
Giardia lamblia Kinase, PLK 0.0104 0.6669 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.1395 0.2093
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0092 0.5607 0.8375
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.6669 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0092 0.5607 0.5547
Loa Loa (eye worm) hypothetical protein 0.0092 0.5607 0.6361
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.1395 0.2093
Echinococcus granulosus L aminoadipate semialdehyde 0.0092 0.5607 0.4894
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1395 0.1279
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1395 0.1279
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.6669 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0104 0.6669 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0042 0.1395 0.1279
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.6669 1
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.3503 0.5156
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0042 0.1395 0.1931
Trypanosoma cruzi aminopeptidase, putative 0.0042 0.1395 0.1931
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0104 0.6669 0.7595
Loa Loa (eye worm) aminopeptidase N 0.0042 0.1395 0.1467
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.7673 0.8762
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0104 0.6669 0.6624
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0042 0.1395 0.2093
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1395 0.1279
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.6669 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.3503 0.3415
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.3503 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0104 0.6669 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.52 uM Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis ChEMBL. 23453219
IC50 (binding) > 100 uM Inhibition of HDAC1/HDAC3/HDAC5/HDAC8 in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as substrate incubated for 5 mins prior to substrate measured after 30 mins by spectrophotometric analysis ChEMBL. 23453219

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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