Detailed information for compound 892575

Basic information

Technical information
  • TDR Targets ID: 892575
  • Name: ethyl 4-[3-oxo-3-[[4-(trifluoromethoxy)phenyl ]amino]propyl]piperazine-1-carboxylate
  • MW: 389.369 | Formula: C17H22F3N3O4
  • H donors: 1 H acceptors: 2 LogP: 2.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCN(CC1)CCC(=O)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C17H22F3N3O4/c1-2-26-16(25)23-11-9-22(10-12-23)8-7-15(24)21-13-3-5-14(6-4-13)27-17(18,19)20/h3-6H,2,7-12H2,1H3,(H,21,24)
  • InChiKey: ODNHDFANTPLWRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[3-oxo-3-[[4-(trifluoromethoxy)phenyl]amino]propyl]-1-piperazinecarboxylic acid ethyl ester
  • 4-[3-keto-3-[[4-(trifluoromethoxy)phenyl]amino]propyl]piperazine-1-carboxylic acid ethyl ester
  • MLS000043941
  • SMR000021152
  • ethyl 4-(3-oxo-3-{[4-(trifluoromethoxy)phenyl]amino}propyl)piperazine-1-carboxylate
  • A2853/0120366
  • 4-[2-(4-Trifluoromethoxy-phenylcarbamoyl)-ethyl]-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
Homo sapiens nuclear factor, erythroid 2-like 2 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
Trypanosoma cruzi C-8 sterol isomerase, putative 0.3514 1 0.5
Leishmania major C-8 sterol isomerase-like protein 0.3514 1 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0047 0.0019
Brugia malayi vesicular acetylcholine transporter unc-17 0.211 0.5987 0.5987
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0047 0.0019
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0151 0.0151
Schistosoma mansoni hypothetical protein 0.0031 0.0047 0.0019
Schistosoma mansoni vesicular acetylcholine transporter 0.211 0.5987 1
Schistosoma mansoni survival motor neuron protein 0.0049 0.0097 0.0103
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0097 0.0097
Schistosoma mansoni hypothetical protein 0.0049 0.0097 0.0103
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0047 0.0047
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.211 0.5987 0.5987
Loa Loa (eye worm) hypothetical protein 0.0238 0.064 0.064
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0047 0.0019
Mycobacterium tuberculosis Probable oxidoreductase 0.0282 0.0765 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0031 0.0047 0.0019
Entamoeba histolytica hypothetical protein 0.0043 0.0083 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.024 0.024
Brugia malayi hypothetical protein 0.0043 0.0083 0.0083
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.024 0.024
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0047 0.0047
Schistosoma mansoni hypothetical protein 0.0043 0.0083 0.0078
Echinococcus multilocularis survival motor neuron protein 1 0.0238 0.064 0.1014
Mycobacterium ulcerans short chain dehydrogenase 0.0282 0.0765 0.5
Brugia malayi intermediate filament protein 0.0027 0.0036 0.0036
Echinococcus multilocularis GPCR, family 2 0.0031 0.0047 0.0019
Schistosoma mansoni hypothetical protein 0.0031 0.0047 0.0019
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.024 0.024
Echinococcus granulosus GPCR family 2 0.0031 0.0047 0.0019
Loa Loa (eye worm) hypothetical protein 0.0027 0.0036 0.0036
Entamoeba histolytica hypothetical protein 0.0043 0.0083 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0047 0.0019
Loa Loa (eye worm) hypothetical protein 0.0027 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.1796 0.5091 0.5091
Schistosoma mansoni hypothetical protein 0.0031 0.0047 0.0019
Entamoeba histolytica hypothetical protein 0.0043 0.0083 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0083 0.0078
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.211 0.5987 1
Schistosoma mansoni hypothetical protein 0.0205 0.0543 0.0852
Echinococcus granulosus geminin 0.0205 0.0543 0.0852
Echinococcus granulosus vesicular acetylcholine transporter 0.211 0.5987 1
Schistosoma mansoni hypothetical protein 0.0067 0.0151 0.0193
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0083 0.0078
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0036 0.0036
Trypanosoma brucei C-8 sterol isomerase, putative 0.3514 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0543 0.0852
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0083 0.0078
Entamoeba histolytica hypothetical protein 0.0043 0.0083 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.024 0.024
Loa Loa (eye worm) hypothetical protein 0.0031 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.3514 1 1
Brugia malayi hypothetical protein 0.0238 0.064 0.064
Echinococcus multilocularis geminin 0.0205 0.0543 0.0852
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0047 0.0047
Echinococcus granulosus survival motor neuron protein 1 0.0238 0.064 0.1014
Loa Loa (eye worm) hypothetical protein 0.0067 0.0151 0.0151
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0036 0.0036
Onchocerca volvulus 0.0049 0.0097 0.0103
Echinococcus multilocularis vesicular acetylcholine transporter 0.211 0.5987 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.3753 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) 11.2202 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) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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