Detailed information for compound 1268323

Basic information

Technical information
  • TDR Targets ID: 1268323
  • Name: 3-[[2-(difluoromethoxy)benzoyl]amino]-1-(phen ylmethyl)thiourea
  • MW: 351.371 | Formula: C16H15F2N3O2S
  • H donors: 2 H acceptors: 1 LogP: 3.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC(=NNC(=O)c1ccccc1OC(F)F)NCc1ccccc1
  • InChi: 1S/C16H15F2N3O2S/c17-15(18)23-13-9-5-4-8-12(13)14(22)20-21-16(24)19-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,20,22)(H2,19,21,24)
  • InChiKey: KGVIKUARMBDUOZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[[2-(difluoromethoxy)phenyl]-oxomethyl]amino]-1-(phenylmethyl)thiourea
  • 1-(benzyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea
  • 3-[[2-(difluoromethoxy)phenyl]carbonylamino]-1-(phenylmethyl)thiourea
  • SMR000228100
  • AK-968/41923058
  • ZINC00652875
  • MLS000698600
  • N-benzyl-2-[2-(difluoromethoxy)benzoyl]hydrazinecarbothioamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0509 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0067 0.0194 0.5
Brugia malayi hypothetical protein 0.0067 0.0194 0.0386
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0067 0.0194 0.5
Leishmania major UDP-galactopyranose mutase 0.0067 0.0194 0.5
Plasmodium vivax hypothetical protein, conserved 0.0067 0.0194 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0509 1 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0067 0.0194 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3245 0.3245
Schistosoma mansoni amine oxidase 0.0067 0.0194 0.0194
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0442 0.8514 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0067 0.0194 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0067 0.0194 0.5
Echinococcus granulosus geminin 0.0205 0.3245 0.3667
Toxoplasma gondii histone lysine-specific demethylase 0.0067 0.0194 0.5
Brugia malayi hypothetical protein 0.0286 0.504 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.504 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0509 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0442 0.8514 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0509 1 1
Onchocerca volvulus 0.0067 0.0194 1
Echinococcus multilocularis geminin 0.0205 0.3245 0.3112
Schistosoma mansoni hypothetical protein 0.0205 0.3245 0.3245
Brugia malayi amine oxidase, flavin-containing family protein 0.0067 0.0194 0.0386
Plasmodium vivax hypothetical protein, conserved 0.0067 0.0194 0.5
Schistosoma mansoni amine oxidase 0.0067 0.0194 0.0194
Brugia malayi SWIRM domain containing protein 0.0067 0.0194 0.0386
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.504 0.5824
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0067 0.0194 0.0194
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.504 0.4942
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0067 0.0194 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0067 0.0194 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0067 0.0194 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.02 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) 31.6228 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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