Detailed information for compound 1304743

Basic information

Technical information
  • TDR Targets ID: 1304743
  • Name: ethyl 4-[(4-methylpiperazine-1-carbothioyl)am ino]benzoate
  • MW: 307.411 | Formula: C15H21N3O2S
  • H donors: 1 H acceptors: 1 LogP: 1.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NC(=S)N1CCN(CC1)C
  • InChi: 1S/C15H21N3O2S/c1-3-20-14(19)12-4-6-13(7-5-12)16-15(21)18-10-8-17(2)9-11-18/h4-7H,3,8-11H2,1-2H3,(H,16,21)
  • InChiKey: DJAYEIQJDHCGFD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[(4-methyl-1-piperazinyl)-thioxomethyl]amino]benzoic acid ethyl ester
  • 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoic acid ethyl ester
  • ethyl 4-[(4-methylpiperazin-1-yl)carbothioylamino]benzoate
  • 6198-89-6
  • STOCK1S-87994
  • AJ-292/14921089
  • BAS 02232541
  • 4-[(4-Methyl-piperazine-1-carbothioyl)-amino]-benzoic acid ethyl ester
  • Oprea1_201338

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cardiolipin synthetase, putative 0.1556 0.3192 1
Giardia lamblia Liver stage antigen-like protein 0.0194 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3748 0.8326 1
Schistosoma mansoni CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase 0.0715 0.122 0.122
Giardia lamblia Hypothetical protein 0.0194 0 0.5
Entamoeba histolytica hypothetical protein 0.0274 0.0189 0.0189
Leishmania major cardiolipin synthetase, putative 0.0715 0.122 0.8035
Giardia lamblia Hypothetical protein 0.0194 0 0.5
Brugia malayi Phospholipase D. Active site motif family protein 0.0842 0.1518 0.1518
Chlamydia trachomatis phospholipase D superfamily protein 0.0715 0.122 0.5
Echinococcus granulosus phospholipase D1 0.4463 1 1
Echinococcus granulosus phospholipase d3 0.0842 0.1518 0.1518
Loa Loa (eye worm) hypothetical protein 0.2906 0.6354 0.7632
Echinococcus multilocularis phospholipase D1 0.4463 1 1
Loa Loa (eye worm) hypothetical protein 0.2906 0.6354 0.7632
Onchocerca volvulus Putative phospholipase D 0.0842 0.1518 1
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0715 0.122 0.5
Giardia lamblia hypothetical protein 0.0194 0 0.5
Schistosoma mansoni phospholipase D 0.4463 1 1
Loa Loa (eye worm) hypothetical protein 0.0715 0.122 0.1465
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0715 0.122 0.5
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.0715 0.122 1
Entamoeba histolytica phospholipase D active site domain-containing protein 0.3748 0.8326 0.8326
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.0715 0.122 1
Entamoeba histolytica phospholipase D, putative 0.4463 1 1
Brugia malayi Phospholipase D. Active site motif family protein 0.1556 0.3192 0.3192
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0541 0.0813 0.5
Leishmania major phosphatidylglycerophosphate synthase, putative 0.0842 0.1518 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.1556 0.3192 1
Loa Loa (eye worm) hypothetical protein 0.0842 0.1518 0.1823
Echinococcus multilocularis phospholipase d3 0.0842 0.1518 0.1518
Giardia lamblia Hypothetical protein 0.0194 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Brugia malayi hypothetical protein 0.0715 0.122 0.122
Giardia lamblia Hypothetical protein 0.0194 0 0.5
Toxoplasma gondii phospholipase D active site domain-containing protein 0.1556 0.3192 1
Trypanosoma brucei cardiolipin synthetase 0.1556 0.3192 1
Brugia malayi Protein K4 0.0715 0.122 0.122
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3748 0.8326 1
Entamoeba histolytica phospholipase D, putative 0.4463 1 1
Echinococcus multilocularis phospholipase D 0.3942 0.878 0.878
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.0715 0.122 1
Chlamydia trachomatis phospholipase D superfamily protein 0.0715 0.122 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Loa Loa (eye worm) phospholipase D 0.0842 0.1518 0.1823
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.0715 0.122 0.5
Trypanosoma brucei phosphatidylglycerolphosphate synthase, mitochondrial 0.0715 0.122 0.3822
Trypanosoma brucei cardiolipin synthetase, putative 0.1556 0.3192 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0715 0.122 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0541 0.0813 0.5
Plasmodium vivax cardiolipin synthetase, putative 0.0715 0.122 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0715 0.122 0.5
Echinococcus granulosus phospholipase D 0.3942 0.878 0.878

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 25.1189 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 89.1251 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
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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