Detailed information for compound 1870453

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.536 | Formula: C27H28N4O3
  • H donors: 3 H acceptors: 4 LogP: 1.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1[C@H](N[C@@H]2[C@H]1Cn1c2ccc(c1=O)/C=C/c1ccccc1)C(=O)NCCc1ccncc1
  • InChi: 1S/C27H28N4O3/c32-17-22-21-16-31-23(9-8-20(27(31)34)7-6-18-4-2-1-3-5-18)24(21)30-25(22)26(33)29-15-12-19-10-13-28-14-11-19/h1-11,13-14,21-22,24-25,30,32H,12,15-17H2,(H,29,33)/b7-6+/t21-,22-,24+,25-/m0/s1
  • InChiKey: XODDPLRMWVREGP-CTJXEPCXSA-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
Homo sapiens endoplasmic reticulum aminopeptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Peptidase family M1 containing protein endoplasmic reticulum aminopeptidase 1 941 aa 846 aa 29.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0125 0.8975 0.8892
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0844 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0134 0.9725 1
Trypanosoma cruzi aminopeptidase, putative 0.0042 0.1992 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0042 0.1992 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.3174 1
Loa Loa (eye worm) aminopeptidase N 0.0042 0.1992 0.1342
Echinococcus granulosus aminopeptidase N 0.0042 0.1992 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0042 0.1992 0.1383
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1992 0.1383
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.1992 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.3174 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0844 0.0101
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.1683 0.5303
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0088 0.5843 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0042 0.1992 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0042 0.1992 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.3174 0.262
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.1992 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0042 0.1992 0.2438
Brugia malayi hypothetical protein 0.0028 0.0844 0.266
Schistosoma mansoni hypothetical protein 0.0038 0.1683 0.183
Onchocerca volvulus 0.0042 0.1992 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0042 0.1992 1
Onchocerca volvulus 0.0042 0.1992 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.1992 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1992 0.1383
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.1992 1
Echinococcus multilocularis aminopeptidase N 0.0042 0.1992 0.1383
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0844 0.0752
Brugia malayi Peptidase family M1 containing protein 0.0042 0.1992 0.6277
Brugia malayi Peptidase family M1 containing protein 0.0042 0.1992 0.6277
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.1992 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0844 0.0752
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.1992 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.6117 0.5802
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1992 0.1383
Entamoeba histolytica aminopeptidase, putative 0.0042 0.1992 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0.1992 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.1992 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0844 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0.1992 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1992 0.1383
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.1992 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0844 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0042 0.1992 0.2438
Loa Loa (eye worm) hypothetical protein 0.0038 0.1683 0.1008
Brugia malayi hypothetical protein 0.0042 0.1992 0.6277
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0844 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.3174 0.262
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.1992 0.1383

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) 14.09 uM PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) ChEMBL. No reference

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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