Detailed information for compound 1326225

Basic information

Technical information
  • TDR Targets ID: 1326225
  • Name: N-tert-butyl-2-(2-methyl-5-thiophen-2-ylthien o[3,2-e]pyrimidin-4-yl)sulfanylacetamide
  • MW: 377.547 | Formula: C17H19N3OS3
  • H donors: 1 H acceptors: 3 LogP: 4.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C)(C)C)CSc1nc(C)nc2c1c(cs2)c1cccs1
  • InChi: 1S/C17H19N3OS3/c1-10-18-15-14(11(8-23-15)12-6-5-7-22-12)16(19-10)24-9-13(21)20-17(2,3)4/h5-8H,9H2,1-4H3,(H,20,21)
  • InChiKey: LKUJRCRMJTVDEE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-tert-butyl-2-[2-methyl-5-(2-thienyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-acetamide
  • N-tert-butyl-2-[[2-methyl-5-(2-thienyl)-4-thieno[3,2-e]pyrimidinyl]thio]acetamide
  • N-tert-butyl-2-[[2-methyl-5-(2-thienyl)thieno[3,2-e]pyrimidin-4-yl]thio]acetamide
  • N-tert-butyl-2-(2-methyl-5-thiophen-2-yl-thieno[3,2-e]pyrimidin-4-yl)sulfanyl-ethanamide
  • ZINC03328329
  • MLS000334755
  • SMR000249513
  • T5307873

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni aldehyde dehydrogenase 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 japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium ulcerans 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 ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium ulcerans 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
Mycobacterium tuberculosis Probable 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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0019 0.0648 0.0648
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0648 0.0756
Loa Loa (eye worm) hypothetical protein 0.0009 0.0126 0.0146
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0648 0.0756
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.3383 0.3383
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1762 0.2054
Brugia malayi N-terminal motif family protein 0.0176 0.8577 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0183 0.0183
Loa Loa (eye worm) RNA binding protein 0.0064 0.2936 0.3423
Loa Loa (eye worm) hypothetical protein 0.0176 0.8577 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0183 0.0183
Schistosoma mansoni hypothetical protein 0.0041 0.1762 0.1762
Brugia malayi TAR-binding protein 0.0064 0.2936 0.3423
Echinococcus granulosus Smad4 0.001 0.0183 0.0183
Loa Loa (eye worm) TAR-binding protein 0.0064 0.2936 0.3423
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.3383 0.3383
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma cruzi guanine nucleotide releasing protein, putative 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0126 0.0146
Brugia malayi hypothetical protein 0.0009 0.0126 0.0146
Trichomonas vaginalis ras GTP exchange factor, putative 0.0006 0 0.5
Entamoeba histolytica hypothetical protein 0.0006 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0648 0.0756
Loa Loa (eye worm) hypothetical protein 0.006 0.2722 0.3173
Brugia malayi hypothetical protein 0.0009 0.0126 0.0146
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0126 0.0146
Trichomonas vaginalis ras GTP exchange factor, son of sevenless, putative 0.0006 0 0.5
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0126 0.0126
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2936 0.2936
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6953 0.8107
Loa Loa (eye worm) hypothetical protein 0.0009 0.0126 0.0146
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0648 0.0648
Echinococcus granulosus smad 0.001 0.0183 0.0183
Schistosoma mansoni smad1 5 8 and 0.001 0.0183 0.0183
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0126 0.0126
Brugia malayi MH2 domain containing protein 0.001 0.0183 0.0214
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.2936 0.3423
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0126 0.0146
Trichomonas vaginalis ras GTP exchange factor, putative 0.0006 0 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0126 0.0126
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0183 0.0183
Echinococcus multilocularis tar DNA binding protein 0.0064 0.2936 0.2936
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3383 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Onchocerca volvulus 0.0009 0.0126 0.0146
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.3383 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0126 0.0146
Echinococcus granulosus tar DNA binding protein 0.0064 0.2936 0.2936
Schistosoma mansoni Smad4 0.001 0.0183 0.0183
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2722 0.3173
Schistosoma mansoni dep domain containing protein 0.0009 0.0126 0.0126
Schistosoma mansoni dishevelled 0.0009 0.0126 0.0126
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2936 0.2936
Loa Loa (eye worm) Smad1 0.001 0.0183 0.0214
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0126 0.0146
Brugia malayi RNA binding protein 0.0064 0.2936 0.3423
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0126 0.0126
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0126 0.0146
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3383 0.3383
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0183 0.0214
Brugia malayi MH2 domain containing protein 0.0144 0.6953 0.8107
Brugia malayi MH1 domain containing protein 0.001 0.0183 0.0214
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0648 0.0648
Schistosoma mansoni smad1 5 8 and 0.001 0.0183 0.0183
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0126 0.0146
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0648 0.0648
Brugia malayi Smad1 0.001 0.0183 0.0214
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2936 0.2936
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2936 0.2936
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3383 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.3383 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0126 0.0126
Schistosoma mansoni hypothetical protein 0.0019 0.0648 0.0648
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0183 0.0183
Trichomonas vaginalis guanine nucleotide exchange factor, putative 0.0006 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0648 0.0648
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3383 0.3383
Echinococcus multilocularis GPCR, family 2 0.0019 0.0648 0.0648
Schistosoma mansoni hypothetical protein 0.0019 0.0648 0.0648
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6953 0.8107
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0126 0.0126
Brugia malayi MH2 domain containing protein 0.001 0.0183 0.0214
Echinococcus granulosus GPCR family 2 0.0019 0.0648 0.0648
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2936 0.2936
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.3383 1
Trypanosoma cruzi hypothetical protein 0.0006 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2722 0.3173
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2722 0.3173
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0126 0.0126
Brugia malayi MH1 domain containing protein 0.001 0.0183 0.0214
Loa Loa (eye worm) hypothetical protein 0.0019 0.0648 0.0756
Echinococcus multilocularis smad 0.001 0.0183 0.0183
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0126 0.0126
Brugia malayi DIX domain containing protein 0.0009 0.0126 0.0146
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0126 0.0126
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1762 0.2054
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.2936 0.3423
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0 0.5
Schistosoma mansoni smad 0.001 0.0183 0.0183
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.8577 1
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0126 0.0126
Echinococcus multilocularis Smad4 0.001 0.0183 0.0183
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0183 0.0183
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0126 0.0126
Schistosoma mansoni dishevelled 0.0009 0.0126 0.0126
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0126 0.0126
Trypanosoma cruzi hypothetical protein 0.0006 0 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0183 0.0214
Schistosoma mansoni hypothetical protein 0.0019 0.0648 0.0648
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0126 0.0126
Schistosoma mansoni smad1 5 8 and 0.001 0.0183 0.0183
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3383 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.092 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0596 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) 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) 12.5893 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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 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) 29.0929 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 79.4328 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) 89.1251 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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