Detailed information for compound 1376866

Basic information

Technical information
  • TDR Targets ID: 1376866
  • Name: 3-(3-methoxyphenyl)-1-(phenylmethyl)thiourea
  • MW: 272.365 | Formula: C15H16N2OS
  • H donors: 1 H acceptors: 0 LogP: 3.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)NC(=NCc1ccccc1)S
  • InChi: 1S/C15H16N2OS/c1-18-14-9-5-8-13(10-14)17-15(19)16-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H2,16,17,19)
  • InChiKey: CBQPHBHZJCQWHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(benzyl)-3-(3-methoxyphenyl)thiourea
  • MLS001181219
  • SMR000502384
  • SBB006288
  • ZINC00075491
  • Oprea1_691670

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota 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
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3508 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0334 0.0952
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0334 0.0952
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0334 0.0952
Loa Loa (eye worm) HMP-2 protein 0.0096 0.0675 0.5243
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.3508 1
Echinococcus multilocularis conserved hypothetical protein 0.0687 0.6913 0.6896
Toxoplasma gondii hypothetical protein 0.0059 0.0277 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1685 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0064 0.0334 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1479 0.4125
Trypanosoma cruzi DNA polymerase kappa, putative 0.0064 0.0334 0.081
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0059 0.0169
Echinococcus granulosus hypothetical protein 0.0715 0.7214 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0316 0.0758
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0198 0.0415
Loa Loa (eye worm) hypothetical protein 0.015 0.1237 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0334 0.0952
Echinococcus granulosus hypothetical protein 0.0299 0.281 0.3849
Echinococcus multilocularis beta catenin 0.0096 0.0675 0.0624
Loa Loa (eye worm) HMG box family protein 0.0064 0.0337 0.2388
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.1237 0.1652
Onchocerca volvulus Cirhin homolog 0.0096 0.0668 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0059 0.0041
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0334 0.0952
Schistosoma mansoni beta-catenin 0.0096 0.0675 0.298
Echinococcus multilocularis serotonin receptor 0.015 0.1237 0.119
Loa Loa (eye worm) hypothetical protein 0.015 0.1237 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0198 0.0415
Trypanosoma brucei DNA polymerase IV, putative 0.0058 0.0265 0.0754
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0198 0.0563
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0124 0.0352
Echinococcus multilocularis protein pangolin J 0.0064 0.0337 0.0284
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0334 0.0952
Schistosoma mansoni hypothetical protein 0.0235 0.2136 1
Trypanosoma brucei DNA polymerase IV, putative 0.0064 0.0334 0.0952
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3508 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.1237 0.5684
Echinococcus granulosus dna polymerase kappa 0.0064 0.0334 0.0391
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0096 0.0675 1
Giardia lamblia DINP protein human, muc B family 0.0044 0.0124 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.3508 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0334 0.0952
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0044 0.0124 0.0201
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.0054 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1479 0.4216
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0064 0.0334 0.5
Echinococcus granulosus pangolin 0.0064 0.0337 0.0395
Brugia malayi HMG box family protein 0.0064 0.0337 0.4555
Schistosoma mansoni pangolin 0.0064 0.0337 0.1357
Trypanosoma brucei DNA polymerase eta, putative 0.0038 0.0054 0.0155
Trypanosoma brucei DNA polymerase IV, putative 0.0064 0.0334 0.0952
Brugia malayi polk-prov protein 0.0038 0.0059 0.0079
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0044 0.0124 0.0425
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1479 0.4125
Echinococcus multilocularis T cell transcription factor 4 long C terminal 0.0064 0.0337 0.0284
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0334 0.0952
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0198 0.0415
Trypanosoma cruzi DNA polymerase kappa, putative 0.0064 0.0334 0.081
Trypanosoma brucei unspecified product 0.0058 0.0265 0.0754
Echinococcus multilocularis serotonin receptor 0.015 0.1237 0.119
Mycobacterium ulcerans hypothetical protein 0.0192 0.1685 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0334 0.0952
Echinococcus granulosus T cell transcription factor 4 long C terminal 0.0064 0.0337 0.0395
Echinococcus multilocularis dna polymerase kappa 0.0064 0.0334 0.0281
Trypanosoma cruzi DNA polymerase kappa, putative 0.0064 0.0334 0.081
Leishmania major DNA polymerase kappa, putative 0.0044 0.0124 0.0201
Echinococcus granulosus beta catenin 0.0096 0.0675 0.0866
Trypanosoma cruzi DNA polymerase kappa, putative 0.0064 0.0334 0.081
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0059 0.0169

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.4654 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 1.9953 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3535 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) 26.8545 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) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 100 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

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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