Detailed information for compound 1363670

Basic information

Technical information
  • TDR Targets ID: 1363670
  • Name: 4-methyl-N-[4-(phenoxy)phenyl]piperazine-1-ca rbothioamide
  • MW: 327.444 | Formula: C18H21N3OS
  • H donors: 0 H acceptors: 0 LogP: 3.48 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=Nc1ccc(cc1)Oc1ccccc1)S
  • InChi: 1S/C18H21N3OS/c1-20-11-13-21(14-12-20)18(23)19-15-7-9-17(10-8-15)22-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,23)
  • InChiKey: YMHXBLYNWADRDL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methyl-N-[4-(phenoxy)phenyl]-1-piperazinecarbothioamide
  • 4-methyl-N-(4-phenoxyphenyl)-1-piperazinecarbothioamide
  • MLS000663447
  • Oprea1_090903
  • STK089951
  • SMR000292584

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0388 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0388 1 1
Echinococcus multilocularis acetylcholinesterase 0.0214 0.4815 0.4815
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0388 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0374 0.9595 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0148 0.2839 0.2839
Trypanosoma brucei acetyl-CoA carboxylase 0.0388 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0214 0.4815 0.4815
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0148 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.024 0.5594 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0148 0.2839 0.2839
Schistosoma mansoni pyruvate carboxylase 0.0148 0.2839 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0148 0.2839 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.028 0.6803 0.5
Loa Loa (eye worm) carboxylesterase 0.0214 0.4815 0.4896
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0148 0.2839 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0066 0.0405 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0148 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0148 0.2839 0.2839
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.028 0.6803 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 0.4815 0.4896
Chlamydia trachomatis biotin carboxylase 0.0134 0.2433 1
Echinococcus multilocularis acetylcholinesterase 0.0214 0.4815 0.4815
Leishmania major acetyl-CoA carboxylase, putative 0.0388 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0066 0.0405 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0214 0.4815 0.4815
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0148 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0148 0.2839 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0148 0.2839 0.2839
Echinococcus granulosus acetylcholinesterase 0.0214 0.4815 0.4815
Brugia malayi Carboxylesterase family protein 0.0214 0.4815 0.4896
Echinococcus granulosus carboxylesterase 5A 0.0214 0.4815 0.4815
Mycobacterium ulcerans pyruvate carboxylase 0.0148 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0148 0.2839 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0148 0.2839 1
Trypanosoma brucei unspecified product 0.0097 0.1329 0.1329
Loa Loa (eye worm) acetylcholinesterase 1 0.0214 0.4815 0.4896
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0148 0.2839 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0388 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0148 0.2839 1
Brugia malayi Carboxyl transferase domain containing protein 0.0374 0.9595 1
Toxoplasma gondii pyruvate carboxylase 0.0148 0.2839 0.2839
Brugia malayi Carboxylesterase family protein 0.0214 0.4815 0.4896
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0148 0.2839 0.5074
Echinococcus granulosus acetylcholinesterase 0.0214 0.4815 0.4815
Loa Loa (eye worm) hypothetical protein 0.0214 0.4815 0.4896
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0148 0.2839 0.5074
Leishmania major carboxylase, putative 0.0148 0.2839 0.2839

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 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) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (binding) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 44.6684 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

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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