Detailed information for compound 1411018

Basic information

Technical information
  • TDR Targets ID: 1411018
  • Name: ethyl 3-[[2-[4-(4-methoxyphenyl)piperazin-1-y l]acetyl]amino]benzoate
  • MW: 397.467 | Formula: C22H27N3O4
  • H donors: 1 H acceptors: 2 LogP: 2.95 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cccc(c1)NC(=O)CN1CCN(CC1)c1ccc(cc1)OC
  • InChi: 1S/C22H27N3O4/c1-3-29-22(27)17-5-4-6-18(15-17)23-21(26)16-24-11-13-25(14-12-24)19-7-9-20(28-2)10-8-19/h4-10,15H,3,11-14,16H2,1-2H3,(H,23,26)
  • InChiKey: AFDDQBZWJWXTDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[2-[4-(4-methoxyphenyl)-1-piperazinyl]-1-oxoethyl]amino]benzoic acid ethyl ester
  • 3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid ethyl ester
  • ethyl 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanoylamino]benzoate
  • MLS000032565
  • SMR000002056
  • ASN 03156382
  • 3-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-acetylamino}-benzoic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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 cruzi aminopeptidase, putative 0.013 0.0312 0.5
Echinococcus granulosus voltage gated potassium channel 0.0113 0.0242 0.0242
Schistosoma mansoni voltage-gated potassium channel 0.0062 0.0027 0.0027
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.013 0.0312 0.0312
Brugia malayi MH2 domain containing protein 0.0144 0.0372 0.0832
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0077 0.0092 0.0092
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0077 0.0092 0.0092
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.013 0.0312 0.0312
Loa Loa (eye worm) peptidase family M1 containing protein 0.013 0.0312 0.0312
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0077 0.0092 0.0092
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0372 0.0372
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.013 0.0312 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.0312 0.0312
Brugia malayi Peptidase family M1 containing protein 0.013 0.0312 0.0698
Loa Loa (eye worm) leukotriene A4 hydrolase 0.2445 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0077 0.0092 0.0092
Echinococcus multilocularis voltage gated potassium channel 0.0113 0.0242 0.0242
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0077 0.0092 0.0092
Schistosoma mansoni 60S ribosomal protein L21 0.0062 0.0027 0.0027
Entamoeba histolytica aminopeptidase, putative 0.013 0.0312 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.013 0.0312 0.183
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0077 0.0092 0.0092
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.013 0.0312 0.0312
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0391 0.1403 0.1403
Brugia malayi hypothetical protein 0.1124 0.4473 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.013 0.0312 0.183
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Schistosoma mansoni voltage-gated potassium channel 0.0113 0.0242 0.0242
Echinococcus granulosus hyperpolarization activated cyclic 0.0077 0.0092 0.0092
Schistosoma mansoni voltage-gated potassium channel 0.0077 0.0092 0.0092
Echinococcus multilocularis aminopeptidase N 0.013 0.0312 0.0312
Trypanosoma brucei Aminopeptidase M1, putative 0.013 0.0312 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0077 0.0092 0.0092
Schistosoma mansoni aminopeptidase A (M01 family) 0.013 0.0312 0.0312
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0113 0.0242 0.0542
Trypanosoma brucei aminopeptidase, putative 0.013 0.0312 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.013 0.0312 0.5
Loa Loa (eye worm) TATA binding protein associated factor 0.013 0.0312 0.0312
Schistosoma mansoni voltage-gated potassium channel 0.0113 0.0242 0.0242
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.013 0.0312 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.013 0.0312 0.5
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.013 0.0312 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.013 0.0312 0.5
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0077 0.0092 0.0092
Echinococcus granulosus hyperpolarization activated cyclic 0.0077 0.0092 0.0092
Schistosoma mansoni voltage-gated potassium channel 0.0426 0.1553 0.1553
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.013 0.0312 0.183
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.013 0.0312 0.5
Brugia malayi hypothetical protein 0.013 0.0312 0.0698
Toxoplasma gondii aminopeptidase n, putative 0.013 0.0312 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.013 0.0312 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.013 0.0312 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.013 0.0312 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0372 0.0372
Mycobacterium ulcerans aminopeptidase N PepN 0.013 0.0312 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.3256 0.3256
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0391 0.1403 0.3137
Loa Loa (eye worm) aminopeptidase N 0.013 0.0312 0.0312
Echinococcus multilocularis hyperpolarization activated cyclic 0.0077 0.0092 0.0092
Trypanosoma brucei Aminopeptidase M1, putative 0.013 0.0312 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.013 0.0312 0.5
Toxoplasma gondii aminopeptidase N protein 0.013 0.0312 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.2445 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0426 0.1553 0.1553
Loa Loa (eye worm) hypothetical protein 0.013 0.0312 0.0312
Brugia malayi Peptidase family M1 containing protein 0.013 0.0312 0.0698
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0077 0.0092 0.0092
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.013 0.0312 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.0092 0.0092
Brugia malayi TATA binding protein associated factor 0.013 0.0312 0.0698
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0391 0.1403 0.1403
Loa Loa (eye worm) hypothetical protein 0.0339 0.1187 0.1187
Onchocerca volvulus 0.013 0.0312 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0113 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.013 0.0312 0.0312
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0077 0.0092 0.0092
Trypanosoma cruzi aminopeptidase, putative 0.013 0.0312 0.5
Echinococcus granulosus aminopeptidase N 0.013 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0113 0.0242 0.0242
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0113 0.0242 0.0242
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.3256 0.3256
Trypanosoma cruzi Aminopeptidase M1, putative 0.013 0.0312 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.013 0.0312 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0365 0.1296 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.2445 1 1
Brugia malayi hypothetical protein 0.013 0.0312 0.0698
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0077 0.0092 0.0092
Onchocerca volvulus 0.013 0.0312 0.5
Toxoplasma gondii aminopeptidase N, putative 0.013 0.0312 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.3256 0.3256
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0391 0.1403 0.1403
Mycobacterium ulcerans aminopeptidase N PepN 0.013 0.0312 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Brugia malayi Peptidase family M1 containing protein 0.013 0.0312 0.0698
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0077 0.0092 0.0092
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.013 0.0312 0.0312
Onchocerca volvulus 0.013 0.0312 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0931 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0077 0.0092 0.0092
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0365 0.1296 1
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0077 0.0092 0.0092
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.013 0.0312 0.0312
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.013 0.0312 0.5
Brugia malayi Cyclic-nucleotide gated cation channel 0.0077 0.0092 0.0206
Echinococcus multilocularis hyperpolarization activated cyclic 0.0077 0.0092 0.0092

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3696 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) 1.122 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) = 2.2387 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 (binding) = 7.9433 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) = 15.8489 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 18.526 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) 20.5962 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 56.2341 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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