Detailed information for compound 1352690

Basic information

Technical information
  • TDR Targets ID: 1352690
  • Name: N-[(2-fluorophenyl)carbamothioyl]-2-(4-methox yphenoxy)acetamide
  • MW: 334.365 | Formula: C16H15FN2O3S
  • H donors: 2 H acceptors: 1 LogP: 3.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)OCC(=O)NC(=S)Nc1ccccc1F
  • InChi: 1S/C16H15FN2O3S/c1-21-11-6-8-12(9-7-11)22-10-15(20)19-16(23)18-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H2,18,19,20,23)
  • InChiKey: LNZCJNUEANFGNY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[(2-fluorophenyl)amino]-thioxomethyl]-2-(4-methoxyphenoxy)acetamide
  • N-[(2-fluorophenyl)thiocarbamoyl]-2-(4-methoxyphenoxy)acetamide
  • N-[(2-fluorophenyl)carbamothioyl]-2-(4-methoxyphenoxy)ethanamide
  • STK036892
  • Oprea1_604781
  • MLS000698108
  • N-(2-fluorophenyl)-N'-[(4-methoxyphenoxy)acetyl]thiourea
  • SMR000226043
  • ZINC01000709

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1544 0.9764 0.9728
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.3062 0.1996
Brugia malayi prolyl oligopeptidase family protein 0.1544 0.9764 0.9764
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1544 0.9764 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0943 0.2637 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1564 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1544 0.9764 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1564 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1544 0.9764 0.9728
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1544 0.9764 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1564 1 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.1564 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1564 1 1
Loa Loa (eye worm) hypothetical protein 0.0823 0.1214 0.1214
Echinococcus granulosus Dipeptidyl peptidase 9 0.1544 0.9764 0.9728
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1544 0.9764 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1544 0.9764 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 2.8184 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) 16.5113 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) 18.3564 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.