Detailed information for compound 1445699

Basic information

Technical information
  • TDR Targets ID: 1445699
  • Name: 2-acetamido-N-(1-amino-1-oxo-3-phenylpropan-2 -yl)-4-methylpentanamide
  • MW: 319.399 | Formula: C17H25N3O3
  • H donors: 3 H acceptors: 3 LogP: 1.54 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(C(=O)NC(C(=O)N)Cc1ccccc1)NC(=O)C)C
  • InChi: 1S/C17H25N3O3/c1-11(2)9-15(19-12(3)21)17(23)20-14(16(18)22)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H2,18,22)(H,19,21)(H,20,23)
  • InChiKey: ZZLDZPJNDYTWFK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-acetamido-N-[2-amino-2-oxo-1-(phenylmethyl)ethyl]-4-methyl-pentanamide
  • 2-acetamido-N-[2-amino-2-oxo-1-(phenylmethyl)ethyl]-4-methylpentanamide
  • 2-acetamido-N-[2-amino-1-(benzyl)-2-keto-ethyl]-4-methyl-valeramide
  • 2-acetamido-N-(1-amino-1-oxo-3-phenyl-propan-2-yl)-4-methyl-pentanamide
  • 2-Acetylamino-4-methyl-pentanoic acid (1-carbamoyl-2-phenyl-ethyl)-amide
  • MLS000077135
  • SMR000010241
  • BAS 01247782

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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 0.0101 0.0877 0.1629
Echinococcus granulosus lamin 0.0026 0.0093 0.0173
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0101 0.0877 0.1629
Echinococcus multilocularis lamin 0.0026 0.0093 0.0093
Echinococcus granulosus transmembrane protease serine 3 0.0101 0.0877 0.1629
Echinococcus granulosus tissue type plasminogen activator 0.0535 0.5382 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0323 0.3184 0.5916
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Brugia malayi Trypsin family protein 0.0101 0.0877 0.1629
Echinococcus multilocularis glycoprotein Antigen 5 0.0101 0.0877 0.0877
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Loa Loa (eye worm) trypsin family protein 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0323 0.3184 0.3184
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0093 0.0173
Leishmania major hypothetical protein, conserved 0.0535 0.5382 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Brugia malayi Trypsin-like protease protein 5 0.0101 0.0877 0.1629
Echinococcus granulosus glycoprotein Antigen 5 0.0101 0.0877 0.1629
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0535 0.5382 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0323 0.3184 0.5143
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Echinococcus multilocularis transmembrane protease serine 3 0.0101 0.0877 0.0877
Loa Loa (eye worm) hypothetical protein 0.0026 0.0093 0.0173
Onchocerca volvulus 0.0535 0.5382 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0323 0.3184 0.5916
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0093 0.0173
Loa Loa (eye worm) hypothetical protein 0.0037 0.0206 0.0383
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0026 0.0088 0.0164
Brugia malayi intermediate filament protein 0.0026 0.0093 0.0173
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0101 0.0877 0.0877
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Echinococcus granulosus Mastin 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0535 0.5382 1
Echinococcus granulosus intermediate filament protein 0.0026 0.0093 0.0173
Schistosoma mansoni hypothetical protein 0.0101 0.0877 0.1629
Brugia malayi hypothetical protein 0.0101 0.0877 0.1629
Schistosoma mansoni lamin 0.0026 0.0093 0.0173
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0101 0.0877 0.1629
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0093 0.0173
Onchocerca volvulus 0.0101 0.0877 0.1482
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0206 0.0383
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0323 0.3184 0.5916
Brugia malayi Trypsin family protein 0.0101 0.0877 0.1629
Onchocerca volvulus 0.0101 0.0877 0.1482
Echinococcus granulosus enteropeptidase 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Brugia malayi Protein kinase domain containing protein 0.0535 0.5382 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0101 0.0877 0.1629
Brugia malayi Trypsin family protein 0.0101 0.0877 0.1629
Trypanosoma cruzi hypothetical protein, conserved 0.0535 0.5382 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Loa Loa (eye worm) TK/ROR protein kinase 0.0535 0.5382 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Brugia malayi Kringle domain containing protein 0.0535 0.5382 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0384 0.0713
Toxoplasma gondii kringle domain-containing protein 0.0535 0.5382 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0323 0.3184 1
Onchocerca volvulus 0.0101 0.0877 0.1482
Echinococcus multilocularis Mastin 0.0101 0.0877 0.0877
Schistosoma mansoni hypothetical protein 0.0101 0.0877 0.1629
Plasmodium falciparum cysteine repeat modular protein 1 0.0535 0.5382 1
Onchocerca volvulus 0.0101 0.0877 0.1482
Echinococcus multilocularis lamin dm0 0.0026 0.0093 0.0093
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0101 0.0877 0.1629
Schistosoma mansoni lamin 0.0026 0.0093 0.0173
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0323 0.3184 0.5916
Schistosoma mansoni hypothetical protein 0.0535 0.5382 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0384 0.0713
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0384 0.0713
Echinococcus multilocularis enteropeptidase 0.0101 0.0877 0.0877
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0323 0.3184 0.5916
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.1629
Loa Loa (eye worm) hypothetical protein 0.0054 0.0384 0.0713
Onchocerca volvulus 0.0101 0.0877 0.1482
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0323 0.3184 0.5
Echinococcus granulosus lamin dm0 0.0026 0.0093 0.0173
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0323 0.3184 0.5
Schistosoma mansoni intermediate filament proteins 0.0026 0.0093 0.0173
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0323 0.3184 0.5143
Mycobacterium ulcerans hypothetical protein 0.0101 0.0877 0.5
Brugia malayi Trypsin family protein 0.0101 0.0877 0.1629
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0323 0.3184 0.5916
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0323 0.3184 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0206 0.0383
Echinococcus multilocularis musashi 0.0026 0.0093 0.0093
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0101 0.0877 0.0877
Echinococcus multilocularis tissue type plasminogen activator 0.0535 0.5382 0.5382
Loa Loa (eye worm) hypothetical protein 0.0101 0.0877 0.1629
Onchocerca volvulus 0.0101 0.0877 0.1482
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629
Schistosoma mansoni cercarial elastase (S01 family) 0.0101 0.0877 0.1629

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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