Detailed information for compound 1380020

Basic information

Technical information
  • TDR Targets ID: 1380020
  • Name: 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl] -[1]benzothiolo[2,3-e]pyrimidine-2,4-dione
  • MW: 446.493 | Formula: C25H19FN2O3S
  • H donors: 0 H acceptors: 2 LogP: 5.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)n1c(=O)n(Cc2ccc(cc2)F)c2c(c1=O)sc1c2cccc1
  • InChi: 1S/C25H19FN2O3S/c1-2-31-19-13-11-18(12-14-19)28-24(29)23-22(20-5-3-4-6-21(20)32-23)27(25(28)30)15-16-7-9-17(26)10-8-16/h3-14H,2,15H2,1H3
  • InChiKey: BJKJIZHOMPZBSB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]benzothiopheno[2,3-e]pyrimidine-2,4-dione
  • 3-(4-ethoxyphenyl)-1-(4-fluorobenzyl)benzothiopheno[2,3-e]pyrimidine-2,4-quinone
  • C688-1011
  • NCGC00111806-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens tumor protein p53 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
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
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
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.0616 0.0537
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0111 0.0254
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1577 0.606
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0111 0.0027
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.1131 0.1056
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.1262 0.1777
Echinococcus multilocularis tar DNA binding protein 0.013 0.2548 0.2485
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0656 0.2323
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0058 0.0616 0.0537
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.1131 0.1056
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0111 1
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0084 0.0743
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.1131 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.1131 0.4249
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.1131 0.5
Schistosoma mansoni inositol monophosphatase 0.0039 0.0111 0.0108
Loa Loa (eye worm) hypothetical protein 0.0286 0.6714 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.1131 1
Brugia malayi TAR-binding protein 0.013 0.2548 0.3717
Mycobacterium tuberculosis Conserved protein 0.0038 0.0084 0.0149
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.1262 0.1188
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0084 0.0149
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0084 0.0149
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.1577 0.2252
Schistosoma mansoni hypothetical protein 0.0058 0.0617 0.2162
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.1131 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0111 0.0254
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0111 1
Mycobacterium tuberculosis Conserved protein 0.0038 0.0084 0.0149
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0111 0.0027
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.1131 1
Schistosoma mansoni jumonji domain containing protein 0.0058 0.0616 0.216
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.0416 0.0738
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0616 0.216
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0416 0.0334
Schistosoma mansoni survival motor neuron protein 0.0058 0.0617 0.2162
Brugia malayi Probable ClpP-like protease 0.0077 0.1131 0.1579
Loa Loa (eye worm) RNA binding protein 0.013 0.2548 0.3717
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0084 0.0149
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.1262 0.4782
Onchocerca volvulus 0.0082 0.1262 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.1131 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0656 0.0863
Brugia malayi jmjC domain containing protein 0.0058 0.0616 0.0803
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0111 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0111 1
Onchocerca volvulus 0.0058 0.0617 0.4521
Schistosoma mansoni inositol monophosphatase 0.0039 0.0111 0.0108
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.1577 0.1506
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.1577 0.1506
Schistosoma mansoni tar DNA-binding protein 0.013 0.2548 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.1131 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.1262 0.1188
Loa Loa (eye worm) hypothetical protein 0.0077 0.1131 0.1579
Brugia malayi hypothetical protein 0.0286 0.6714 1
Brugia malayi RNA binding protein 0.013 0.2548 0.3717
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.0416 0.0738
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.6714 0.6687
Brugia malayi RNA recognition motif domain containing protein 0.013 0.2548 0.3717
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.0416 0.3675
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0111 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.0616 0.0537
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.1131 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0617 0.0803
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0416 0.0334
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0084 0.0149
Loa Loa (eye worm) TAR-binding protein 0.013 0.2548 0.3717
Schistosoma mansoni tar DNA-binding protein 0.013 0.2548 1
Loa Loa (eye worm) inositol-1 0.0039 0.0111 0.004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1577 0.606
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.1131 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.1131 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0245 0.5633 1
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0084 0.0149
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0111 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0111 1
Brugia malayi jmjC domain containing protein 0.0058 0.0616 0.0803
Onchocerca volvulus 0.006 0.0656 0.4858
Echinococcus multilocularis lysine specific demethylase 5A 0.0058 0.0616 0.0537
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.6714 0.6687
Schistosoma mansoni tar DNA-binding protein 0.013 0.2548 1
Brugia malayi Inositol-1 0.0039 0.0111 0.004
Schistosoma mansoni tar DNA-binding protein 0.013 0.2548 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.1577 0.1506
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.013 0.2548 0.3717
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.1577 0.2252
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1577 0.606
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.1577 0.1506
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0616 0.0803
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0084 0.0149
Loa Loa (eye worm) hypothetical protein 0.0082 0.1262 0.1777
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0111 1
Echinococcus granulosus tar DNA binding protein 0.013 0.2548 0.2485
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0084 0.0149
Schistosoma mansoni tar DNA-binding protein 0.013 0.2548 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0616 0.216
Mycobacterium tuberculosis Conserved protein 0.0038 0.0084 0.0149
Mycobacterium leprae Probable lipase LipE 0.0038 0.0084 0.0743
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.1131 1

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) = 10 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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

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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