Detailed information for compound 1330997

Basic information

Technical information
  • TDR Targets ID: 1330997
  • Name: ethyl 4-(4-acetamidophenyl)sulfonylpiperazine -1-carboxylate
  • MW: 355.409 | Formula: C15H21N3O5S
  • H donors: 1 H acceptors: 4 LogP: 0.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)C
  • InChi: 1S/C15H21N3O5S/c1-3-23-15(20)17-8-10-18(11-9-17)24(21,22)14-6-4-13(5-7-14)16-12(2)19/h4-7H,3,8-11H2,1-2H3,(H,16,19)
  • InChiKey: UGVBXBPWUPPEBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-acetamidophenyl)sulfonyl-1-piperazinecarboxylic acid ethyl ester
  • 4-(4-acetamidophenyl)sulfonylpiperazine-1-carboxylic acid ethyl ester
  • BAS 00627912
  • STK153739
  • Oprea1_034774
  • ZINC04104070
  • 4-(4-Acetylamino-benzenesulfonyl)-piperazine-1-carboxylic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0055 0.1486 0.4744
Giardia lamblia DINP protein human, muc B family 0.0041 0.071 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.3131 1
Trichomonas vaginalis Sentrin-specific protease, putative 0.0073 0.2514 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0084 0.3131 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.3131 1
Loa Loa (eye worm) Ulp1 protease 0.0073 0.2514 0.7448
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0055 0.1486 0.0835
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.3131 0.5
Trypanosoma brucei unspecified product 0.0041 0.071 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0055 0.1486 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5
Echinococcus granulosus sentrin specific protease 8 0.0073 0.2514 0.1941
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.071 0.5
Trypanosoma cruzi hypothetical protein 0.0073 0.2514 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0084 0.3131 1
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0073 0.2514 0.1941
Leishmania major DNA polymerase kappa, putative 0.0041 0.071 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0084 0.3131 0.2607
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0041 0.071 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.3131 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0073 0.2514 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0084 0.3131 0.2607
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5
Brugia malayi Probable ClpP-like protease 0.0084 0.3131 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0055 0.1486 1
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.071 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0041 0.071 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0055 0.1486 0.0835
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0073 0.2514 1
Echinococcus multilocularis sentrin specific protease 8 0.0073 0.2514 0.1941
Leishmania major DNA polymerase eta, putative 0.0041 0.071 0.5
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0073 0.2514 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0073 0.2514 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0084 0.3131 0.2607
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0084 0.3131 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0084 0.3131 1
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.071 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.3131 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0084 0.3131 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.3131 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.3131 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0073 0.2514 0.7448
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.071 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1582 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0596 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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