Detailed information for compound 1650079

Basic information

Technical information
  • TDR Targets ID: 1650079
  • Name: 3-[(3-methoxyphenyl)methylideneamino]-1-(2-ph enylethyl)thiourea
  • MW: 313.417 | Formula: C17H19N3OS
  • H donors: 2 H acceptors: 0 LogP: 3.53 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)/C=N/NC(=S)NCCc1ccccc1
  • InChi: 1S/C17H19N3OS/c1-21-16-9-5-8-15(12-16)13-19-20-17(22)18-11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H2,18,20,22)/b19-13+
  • InChiKey: ADVFVUGGIVBCCS-CPNJWEJPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(3-methoxyphenyl)methyleneamino]-1-(2-phenylethyl)thiourea
  • 3-[(3-methoxybenzylidene)amino]-1-(2-phenylethyl)thiourea
  • T0509-9027

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi TAR-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 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
Schistosoma mansoni 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
Brugia malayi RNA recognition motif domain containing 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 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
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
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 %
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
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3096 0.3096
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3096 0.3096
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0546 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3096 0.3515
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3096 0.3515
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3096 0.3515
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2218 0.2518
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0546 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1191 0.1353
Brugia malayi hypothetical protein 0.0029 0.0546 0.062
Brugia malayi hypothetical protein 0.0182 0.8806 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3096 0.3096
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1191 0.1353
Onchocerca volvulus 0.0182 0.8806 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3096 0.3096
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2218 0.2518
Brugia malayi RNA binding protein 0.0076 0.3096 0.3515
Schistosoma mansoni hypothetical protein 0.0041 0.1191 0.1191
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0546 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2218 0.2518
Brugia malayi TAR-binding protein 0.0076 0.3096 0.3515
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3096 0.3096
Echinococcus granulosus tar DNA binding protein 0.0076 0.3096 0.3096
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0546 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.8806 1
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2218 0.2518
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0546 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0546 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0546 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0546 0.062
Loa Loa (eye worm) RNA binding protein 0.0076 0.3096 0.3515
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3096 0.3096
Leishmania major hypothetical protein, conserved 0.0029 0.0546 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 17.7828 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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.

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