Detailed information for compound 810435

Basic information

Technical information
  • TDR Targets ID: 810435
  • Name: 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]ben zothiolo[3,2-e]pyrimidin-4-one
  • MW: 252.356 | Formula: C11H12N2OS2
  • H donors: 1 H acceptors: 3 LogP: 3.61 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc(O)c2c(n1)sc1c2CCCC1
  • InChi: 1S/C11H12N2OS2/c1-15-11-12-9(14)8-6-4-2-3-5-7(6)16-10(8)13-11/h2-5H2,1H3,(H,12,13,14)
  • InChiKey: FYSWJHPNBGTKJV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methylsulfanyl-5,6,7,8-tetrahydro-3H-benzothiopheno[3,2-e]pyrimidin-4-one
  • 2-(methylthio)-5,6,7,8-tetrahydro-3H-benzothiopheno[3,2-e]pyrimidin-4-one
  • BIM-0017232.P001
  • MLS000109011
  • SMR000104958
  • CBMicro_017184
  • ZINC00182254
  • 2-Methylsulfanyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
  • BAS 01530072
  • ST5145339

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.016 0.3265 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0947 0.2404
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0947 0.0539
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0411 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0431 0.0222
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.016 0.3265 0.3118
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.016 0.3265 1
Echinococcus multilocularis malate dehydrogenase 0.016 0.3265 0.2962
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.016 0.3265 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0411 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Echinococcus granulosus lactate dehydrogenase a 0.0411 1 1
Leishmania major cytochrome p450-like protein 0.0046 0.0213 0.0213
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0947 0.0539
Echinococcus multilocularis lactate dehydrogenase a 0.0411 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Echinococcus granulosus tar DNA binding protein 0.0064 0.0702 0.0283
Chlamydia trachomatis malate dehydrogenase 0.016 0.3265 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0411 1 1
Schistosoma mansoni L-lactate dehydrogenase 0.0411 1 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.016 0.3265 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.016 0.3265 1
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.0431 0.0222
Brugia malayi RNA binding protein 0.0064 0.0702 0.0499
Echinococcus multilocularis cytosolic malate dehydrogenase 0.016 0.3265 0.2962
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0702 0.0499
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.016 0.3265 1
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.0431 0.0712
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0411 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.0431 0.1319
Giardia lamblia Malate dehydrogenase 0.016 0.3265 0.5
Schistosoma mansoni malate dehydrogenase 0.0411 1 1
Brugia malayi TAR-binding protein 0.0064 0.0702 0.0499
Plasmodium vivax lactate dehydrogenase 0.0411 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.0768 0.0567
Toxoplasma gondii lactate dehydrogenase LDH1 0.0411 1 1
Echinococcus granulosus malate dehydrogenase 0.016 0.3265 0.2962
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0702 0.0283
Leishmania major glycosomal malate dehydrogenase 0.016 0.3265 0.3265
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0947 0.0539
Brugia malayi Cytochrome P450 family protein 0.0067 0.0768 0.0567
Loa Loa (eye worm) malate dehydrogenase 0.016 0.3265 0.3118
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Entamoeba histolytica malate dehydrogenase, putative 0.0411 1 1
Leishmania major malate dehydrogenase, putative 0.0411 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0702 0.0283
Trypanosoma cruzi cytochrome P450, putative 0.0046 0.0213 0.0653
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0702 0.0283
Plasmodium falciparum L-lactate dehydrogenase 0.0411 1 1
Loa Loa (eye worm) malate dehydrogenase 0.016 0.3265 0.3118
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Leishmania major malate dehydrogenase 0.016 0.3265 0.3265
Leishmania major DNA polymerase eta, putative 0.0054 0.0431 0.0431
Echinococcus multilocularis cytosolic malate dehydrogenase 0.016 0.3265 0.2962
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0947 0.0947
Leishmania major mitochondrial malate dehydrogenase 0.016 0.3265 0.3265
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0702 0.0283
Toxoplasma gondii lactate dehydrogenase LDH2 0.0411 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0947 0.0947
Echinococcus multilocularis malate dehydrogenase 0.016 0.3265 0.2962
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Trypanosoma cruzi malate dehydrogenase, putative 0.016 0.3265 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.016 0.3265 1
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0702 0.0499
Echinococcus granulosus lactate dehydrogenase a 0.0411 1 1
Echinococcus granulosus L lactate dehydrogenase 0.0251 0.5717 0.5524
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0947 0.0539
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0702 0.0499
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0947 0.2404
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Trypanosoma cruzi malate dehydrogenase, putative 0.016 0.3265 1
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0702 0.0283
Echinococcus granulosus cytosolic malate dehydrogenase 0.016 0.3265 0.2962
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Echinococcus granulosus lactate dehydrogenase protein 0.0411 1 1
Leishmania major malate dehydrogenase, putative 0.016 0.3265 0.3265
Leishmania major cytosolic malate dehydrogenase 0.016 0.3265 0.3265
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.016 0.3265 1
Schistosoma mansoni malate dehydrogenase 0.016 0.3265 0.2962
Toxoplasma gondii malate dehydrogenase MDH 0.0411 1 1
Plasmodium falciparum malate dehydrogenase 0.0411 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0947 0.2404
Echinococcus multilocularis L lactate dehydrogenase 0.0251 0.5717 0.5524
Schistosoma mansoni malate dehydrogenase 0.016 0.3265 0.2962
Echinococcus granulosus malate dehydrogenase 0.016 0.3265 0.2962
Trypanosoma brucei malate dehydrogenase-related 0.016 0.3265 1
Trypanosoma cruzi cytochrome P450, putative 0.0046 0.0213 0.0653
Schistosoma mansoni L-lactate dehydrogenase 0.016 0.3265 0.2962
Mycobacterium ulcerans malate dehydrogenase 0.016 0.3265 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.016 0.3265 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.016 0.3265 0.3118
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.016 0.3265 1
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0702 0.0283
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.016 0.3265 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0411 1 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.016 0.3265 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.016 0.3265 0.2962
Loa Loa (eye worm) RNA binding protein 0.0064 0.0702 0.0499
Trichomonas vaginalis malate dehydrogenase, putative 0.016 0.3265 1
Echinococcus multilocularis lactate dehydrogenase a 0.0411 1 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.016 0.3265 1
Schistosoma mansoni malate dehydrogenase 0.016 0.3265 0.2962
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.016 0.3265 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0411 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.9285 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) 6.3096 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 25.929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 37.933 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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