Detailed information for compound 1487718

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.431 | Formula: C20H26N2O4
  • H donors: 4 H acceptors: 4 LogP: 0.29 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc2c(c1)cccc2)N)O)C
  • InChi: 1S/C20H26N2O4/c1-12(2)9-17(20(25)26)22-19(24)18(23)16(21)11-13-7-8-14-5-3-4-6-15(14)10-13/h3-8,10,12,16-18,23H,9,11,21H2,1-2H3,(H,22,24)(H,25,26)/t16-,17+,18+/m1/s1
  • InChiKey: KKVBRPUGDDLUHH-SQNIBIBYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum FcB1/Columbia Zinc aminopeptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi M1-family alanyl aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Babesia bovis aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium falciparum M1-family alanyl aminopeptidase Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium yoelii m1-family aminopeptidase Get druggable targets OG5_130542 All targets in OG5_130542
Toxoplasma gondii aminopeptidase N protein Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium vivax M1-family alanyl aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Theileria parva alpha-aminoacylpeptide hydrolase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Cryptosporidium hominis aminopeptidase N Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium berghei M1-family alanyl aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Toxoplasma gondii aminopeptidase n, putative Get druggable targets OG5_130542 All targets in OG5_130542
Toxoplasma gondii aminopeptidase N, putative Get druggable targets OG5_130542 All targets in OG5_130542
Neospora caninum hypothetical protein Get druggable targets OG5_130542 All targets in OG5_130542
Neospora caninum Aminopeptidase N (EC 3.4.11.2), related Get druggable targets OG5_130542 All targets in OG5_130542
Cryptosporidium parvum zincin/aminopeptidase N like metalloprotease Get druggable targets OG5_130542 All targets in OG5_130542

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
Echinococcus granulosus neuroendocrine convertase 2 0.0307 0.4087 0.0526
Toxoplasma gondii aminopeptidase N, putative 0.0375 0.6299 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0375 0.6299 0.5
Echinococcus granulosus furin 0.0489 1 1
Giardia lamblia High cysteine membrane protein Group 2 0.0182 0 0.5
Echinococcus multilocularis 0.0395 0.6922 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0489 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0297 0.3758 0.5
Loa Loa (eye worm) hypothetical protein 0.0489 1 1
Brugia malayi celfurPC protein 0.0395 0.6922 0.4795
Toxoplasma gondii aminopeptidase n, putative 0.0375 0.6299 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0375 0.6299 0.5
Toxoplasma gondii aminopeptidase N protein 0.0375 0.6299 0.5
Loa Loa (eye worm) endoprotease bli-4 0.0489 1 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0307 0.4087 0.1038
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0297 0.3758 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM Antimalarial activity against Plasmodium falciparum 3D7 infected-erythrocytes after 72 hrs by SYBR green fluorescence method ChEMBL. 21366301
Ki (binding) = 3000 nM Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry ChEMBL. 21366301

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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