Detailed information for compound 1349589

Basic information

Technical information
  • TDR Targets ID: 1349589
  • Name: 4-[(4-fluorophenyl)methylsulfanyl]-5-phenylth ieno[3,2-e]pyrimidine
  • MW: 352.448 | Formula: C19H13FN2S2
  • H donors: 0 H acceptors: 2 LogP: 5.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CSc1ncnc2c1c(cs2)c1ccccc1
  • InChi: 1S/C19H13FN2S2/c20-15-8-6-13(7-9-15)10-23-18-17-16(14-4-2-1-3-5-14)11-24-19(17)22-12-21-18/h1-9,11-12H,10H2
  • InChiKey: IDHSDBVYFXVBEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(4-fluorophenyl)methylsulfanyl]-5-phenyl-thieno[3,2-e]pyrimidine
  • 4-[(4-fluorophenyl)methylthio]-5-phenylthieno[3,2-e]pyrimidine
  • 4-[(4-fluorobenzyl)thio]-5-phenyl-thieno[3,2-e]pyrimidine
  • ZINC00955542
  • 4-[(4-fluorobenzyl)thio]-5-phenylthieno[2,3-d]pyrimidine
  • MLS000578976
  • SMR000198690
  • ST5196932

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens G protein-coupled receptor 55 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Onchocerca volvulus 0.0183 0.3435 0.3221
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0523 0.0216
Leishmania major adenine aminohydrolase 0.0498 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0498 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0498 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0316 0.6203 0.6203
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0237 0.4563 0.1719
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0237 0.4563 0.1719
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0369 0.0369
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.2035 0.1777
Schistosoma mansoni adenosine deaminase-related 0.0498 1 1
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0237 0.4563 0.1719
Plasmodium falciparum AMP deaminase, putative 0.0237 0.4563 0.4355
Echinococcus multilocularis adenosine deaminase 0.0498 1 1
Brugia malayi adenosine monophosphate deaminase 0.0237 0.4563 0.4563
Brugia malayi Bromodomain containing protein 0.0035 0.0369 0.0369
Loa Loa (eye worm) hypothetical protein 0.0316 0.6203 0.6203
Loa Loa (eye worm) hypothetical protein 0.0316 0.6203 0.6203
Schistosoma mansoni AMP deaminase 0.0237 0.4563 0.4387
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0523 0.0216
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0498 1 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0656 0.0353
Echinococcus granulosus peregrin 0.0035 0.0369 0.0057
Echinococcus granulosus adenosine deaminase 0.0498 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0237 0.4563 1
Giardia lamblia PHD finger protein 15 0.0035 0.0369 0.5
Loa Loa (eye worm) hypothetical protein 0.0316 0.6203 0.6203
Loa Loa (eye worm) hypothetical protein 0.006 0.0892 0.0892
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0237 0.4563 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0369 0.0369
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0523 0.0216
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1149 0.1149
Treponema pallidum adenosine deaminase 0.0498 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0498 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0766 0.0766
Brugia malayi intermediate filament protein 0.0033 0.0314 0.0314
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0369 0.0057
Loa Loa (eye worm) hypothetical protein 0.0032 0.0302 0.0302
Onchocerca volvulus Alhambra homolog 0.0035 0.0369 0.0057
Onchocerca volvulus Adenosine deaminase homolog 0.0498 1 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0314 0.0314
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.2035 0.1777
Trypanosoma brucei AMP deaminase, putative 0.0237 0.4563 0.5
Echinococcus multilocularis peregrin 0.0035 0.0369 0.0057
Onchocerca volvulus AMP deaminase 2 homolog 0.0237 0.4563 0.4387
Plasmodium falciparum adenosine deaminase 0.0498 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0237 0.4563 1
Trypanosoma cruzi AMP deaminase, putative 0.0237 0.4563 1
Brugia malayi jmjC domain containing protein 0.0115 0.2035 0.2035
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0523 0.0523
Trypanosoma cruzi AMP deaminase, putative 0.0237 0.4563 1
Entamoeba histolytica adenosine deaminase, putative 0.0498 1 1
Leishmania major AMP deaminase, putative 0.0237 0.4563 0.1719
Brugia malayi jmjC domain containing protein 0.0043 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0498 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0498 1 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0369 0.0057
Echinococcus multilocularis AMP deaminase 2 0.0237 0.4563 0.4387
Trypanosoma brucei AMP deaminase, putative 0.0237 0.4563 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0237 0.4563 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1542 0.1268
Loa Loa (eye worm) hypothetical protein 0.0183 0.3435 0.3435
Plasmodium vivax adenosine deaminase, putative 0.0498 1 1
Trypanosoma brucei AMP deaminase, putative 0.0237 0.4563 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0498 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0237 0.4563 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0369 0.0057
Echinococcus granulosus AMP deaminase 2 0.0237 0.4563 0.4387
Plasmodium vivax adenosine/AMP deaminase, putative 0.0237 0.4563 0.4355
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0314 0.0314
Schistosoma mansoni adenosine deaminase 0.0498 1 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0656 0.0353
Toxoplasma gondii AMP deaminase 0.0237 0.4563 0.4355
Mycobacterium ulcerans adenosine deaminase 0.0498 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0314 0.0314
Loa Loa (eye worm) AMP deaminase 0.0237 0.4563 0.4563
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0498 1 0.5
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0237 0.4563 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0523 0.0216
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0314 0.0314
Schistosoma mansoni hypothetical protein 0.0035 0.0369 0.0057
Brugia malayi PHD-finger family protein 0.0035 0.0369 0.0369

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.159956 uM PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947] ChEMBL. No reference
Potency (functional) 4.6535 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) 14.7157 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 25.1189 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 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
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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