Detailed information for compound 1454380

Basic information

Technical information
  • TDR Targets ID: 1454380
  • Name: [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-amin o-4-chlorobenzoate
  • MW: 308.717 | Formula: C14H13ClN2O4
  • H donors: 2 H acceptors: 2 LogP: 1.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COC(=O)c1ccc(c(c1)N)Cl)NCc1ccco1
  • InChi: 1S/C14H13ClN2O4/c15-11-4-3-9(6-12(11)16)14(19)21-8-13(18)17-7-10-2-1-5-20-10/h1-6H,7-8,16H2,(H,17,18)
  • InChiKey: REWMSOZNKAJQPF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(2-furylmethylamino)-2-oxo-ethyl] 3-amino-4-chloro-benzoate
  • 3-amino-4-chlorobenzoic acid [2-(2-furylmethylamino)-2-oxoethyl] ester
  • 3-amino-4-chloro-benzoic acid [2-(2-furylmethylamino)-2-keto-ethyl] ester
  • [2-(furan-2-ylmethylamino)-2-oxo-ethyl] 3-amino-4-chloro-benzoate
  • T0512-3853
  • ZINC03273349
  • SMR000061956
  • MLS000096463

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.1363 0.281
Plasmodium vivax DNA repair protein REV1, putative 0.0014 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.2478 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.2478 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Entamoeba histolytica deoxycytidyl transferase, putative 0.0047 0.2478 0.5
Leishmania major DNA polymerase kappa, putative 0.0047 0.2478 0.511
Mycobacterium tuberculosis Conserved hypothetical protein 0.0047 0.2478 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0047 0.2478 0.511
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 0.485 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Giardia lamblia DINP protein human, muc B family 0.0047 0.2478 1
Echinococcus multilocularis dna polymerase eta 0.0077 0.485 1
Trypanosoma brucei DNA polymerase eta, putative 0.0077 0.485 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.2478 0.511
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.2478 0.511
Schistosoma mansoni terminal deoxycytidyl transferase 0.0047 0.2478 0.511
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.2478 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trypanosoma brucei unspecified product 0.0032 0.1363 0.281
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.2372 0.489
Schistosoma mansoni DNA polymerase eta 0.0077 0.485 1
Echinococcus granulosus dna polymerase eta 0.0077 0.485 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.1363 0.281
Loa Loa (eye worm) hypothetical protein 0.0077 0.485 0.485
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0047 0.2478 0.5
Plasmodium falciparum DNA repair protein REV1, putative 0.0014 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.2478 1
Leishmania major DNA polymerase eta, putative 0.0077 0.485 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0047 0.2478 0.2478
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.2478 0.2478
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.2478 0.511
Leishmania major DNA polymerase eta, putative 0.0045 0.2372 0.489
Trypanosoma brucei unspecified product 0.0047 0.2478 0.511
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.2372 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.2478 0.511
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.2478 0.511
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.2478 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.1363 0.281
Brugia malayi ImpB/MucB/SamB family protein 0.0077 0.485 0.485
Trypanosoma brucei unspecified product 0.0032 0.1363 0.281
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.2478 0.511

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 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) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) 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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