Detailed information for compound 1530341

Basic information

Technical information
  • TDR Targets ID: 1530341
  • Name: [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3 -phenylsulfonylpropanoate
  • MW: 431.502 | Formula: C22H25NO6S
  • H donors: 1 H acceptors: 5 LogP: 3.44 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(=O)c1ccc(cc1)C(C)(C)C)COC(=O)CCS(=O)(=O)c1ccccc1
  • InChi: 1S/C22H25NO6S/c1-22(2,3)17-11-9-16(10-12-17)21(26)23-19(24)15-29-20(25)13-14-30(27,28)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,23,24,26)
  • InChiKey: JNSZPKBLNMSHKV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(4-tert-butylbenzoyl)amino]-2-oxo-ethyl] 3-phenylsulfonylpropanoate
  • 3-phenylsulfonylpropanoic acid [2-[[(4-tert-butylphenyl)-oxomethyl]amino]-2-oxoethyl] ester
  • 3-phenylsulfonylpropionic acid [2-[(4-tert-butylbenzoyl)amino]-2-keto-ethyl] ester
  • [2-[(4-tert-butylphenyl)carbonylamino]-2-oxo-ethyl] 3-phenylsulfonylpropanoate
  • T5418985

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 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
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0141 0 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.0362 0.2635 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0362 0.2635 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0362 0.2635 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0141 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0362 0.2635 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0141 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0141 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0362 0.2635 1
Leishmania major dihydroorotate dehydrogenase 0.0362 0.2635 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.0362 0.2635 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0362 0.2635 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0362 0.2635 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0362 0.2635 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0362 0.2635 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0362 0.2635 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0141 0 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0362 0.2635 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0141 0 0.5
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0362 0.2635 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0141 0 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0141 0 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0362 0.2635 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0141 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.3183 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) 13.1154 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

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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