Detailed information for compound 1447418

Basic information

Technical information
  • TDR Targets ID: 1447418
  • Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoeth yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
  • MW: 421.446 | Formula: C23H23N3O5
  • H donors: 2 H acceptors: 6 LogP: 2.75 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(=O)Nc1ccc(cc1)C(=O)COC(=O)Cc1nnc(c2c1cccc2)O)C
  • InChi: 1S/C23H23N3O5/c1-14(2)11-21(28)24-16-9-7-15(8-10-16)20(27)13-31-22(29)12-19-17-5-3-4-6-18(17)23(30)26-25-19/h3-10,14H,11-13H2,1-2H3,(H,24,28)(H,26,30)
  • InChiKey: XARPEMOQXRYAQU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
  • 2-(4-oxo-3H-phthalazin-1-yl)acetic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester
  • 2-(4-keto-3H-phthalazin-1-yl)acetic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester
  • [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 2-(4-oxo-3H-phthalazin-1-yl)ethanoate
  • T5356180
  • ZINC05267162

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone binding protein No references
Homo sapiens corticotropin releasing hormone receptor 2 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 2 438 aa 383 aa 26.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei Aminopeptidase M1, putative 0.0209 0.0013 0.5
Toxoplasma gondii aminopeptidase N protein 0.0209 0.0013 0.5
Toxoplasma gondii aminopeptidase N, putative 0.0209 0.0013 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0209 0.0013 0.5
Echinococcus granulosus aminopeptidase N 0.0209 0.0013 0.0013
Trypanosoma cruzi Aminopeptidase M1, putative 0.0209 0.0013 0.5
Onchocerca volvulus 0.0209 0.0013 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0209 0.0013 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0209 0.0013 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0209 0.0013 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.011 0.0226
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0209 0.0013 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.3937 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0209 0.0013 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0209 0.0013 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Echinococcus multilocularis leukotriene A 4 hydrolase 0.3937 1 1
Echinococcus multilocularis aminopeptidase N 0.0209 0.0013 0.0013
Brugia malayi hypothetical protein 0.181 0.4302 1
Onchocerca volvulus 0.0209 0.0013 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0209 0.0013 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0209 0.0013 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0209 0.0013 0.5
Entamoeba histolytica aminopeptidase, putative 0.0209 0.0013 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0209 0.0013 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0209 0.0013 0.5
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0209 0.0013 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Toxoplasma gondii aminopeptidase n, putative 0.0209 0.0013 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0209 0.0013 0.0013
Onchocerca volvulus 0.0209 0.0013 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0209 0.0013 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0209 0.0013 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Trypanosoma brucei Aminopeptidase M1, putative 0.0209 0.0013 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0209 0.0013 0.5
Loa Loa (eye worm) hypothetical protein 0.0245 0.011 0.0097
Loa Loa (eye worm) leukotriene A4 hydrolase 0.3937 1 1
Trypanosoma brucei aminopeptidase, putative 0.0209 0.0013 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0209 0.0013 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0209 0.0013 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0209 0.0013 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0209 0.0013 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0209 0.0013 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0209 0.0013 0.0013

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 12.4 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.1189 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
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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