Detailed information for compound 662959

Basic information

Technical information
  • TDR Targets ID: 662959
  • Name: 2-[(5-hydroxy-5-oxo-3-phenylpentanoyl)amino]b enzoic acid
  • MW: 327.331 | Formula: C18H17NO5
  • H donors: 3 H acceptors: 5 LogP: 2.36 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(c1ccccc1)CC(=O)Nc1ccccc1C(=O)O
  • InChi: 1S/C18H17NO5/c20-16(19-15-9-5-4-8-14(15)18(23)24)10-13(11-17(21)22)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)(H,23,24)
  • InChiKey: BRUWDXKHZFLFIC-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[(5-hydroxy-5-oxo-3-phenyl-pentanoyl)amino]benzoic acid
  • 2-[(5-hydroxy-1,5-dioxo-3-phenylpentyl)amino]benzoic acid
  • 2-[(5-hydroxy-5-keto-3-phenyl-pentanoyl)amino]benzoic acid
  • 2-[(4-carboxy-3-phenylbutanoyl)amino]benzoic acid
  • MLS000621614
  • SMR000299774

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni ap endonuclease 0.0019 0.7338 0.7338
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.7338 0.7338
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.7338 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Schistosoma mansoni DNA polymerase eta 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Giardia lamblia DINP protein human, muc B family 0.0023 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.7338 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 1 1
Leishmania major DNA polymerase kappa, putative 0.0023 1 1
Echinococcus multilocularis dna polymerase kappa 0.0023 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 1 1
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Leishmania major DNA polymerase eta, putative 0.0023 1 1
Trypanosoma brucei unspecified product 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Echinococcus multilocularis dna polymerase eta 0.0023 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.7338 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.7338 0.7338
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.7338 0.7338
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.7338 0.7338
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni ap endonuclease 0.0019 0.7338 0.7338
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.7338 0.7338
Toxoplasma gondii exonuclease III APE 0.0019 0.7338 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.7338 0.7338
Echinococcus granulosus dna polymerase eta 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.7338 0.7338
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.7338 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.7338 0.7338
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] 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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