Detailed information for compound 1255561

Basic information

Technical information
  • TDR Targets ID: 1255561
  • Name: 1,3-benzodioxol-5-yl-(2-methylsulfanyl-4,5-di hydroimidazol-1-yl)methanone
  • MW: 264.3 | Formula: C12H12N2O3S
  • H donors: 0 H acceptors: 1 LogP: 1.6 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSC1=NCCN1C(=O)c1ccc2c(c1)OCO2
  • InChi: 1S/C12H12N2O3S/c1-18-12-13-4-5-14(12)11(15)8-2-3-9-10(6-8)17-7-16-9/h2-3,6H,4-5,7H2,1H3
  • InChiKey: IBIKECJZBCVKGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,3-benzodioxol-5-yl-[2-(methylthio)-4,5-dihydroimidazol-1-yl]methanone
  • 1-(1,3-benzodioxol-5-ylcarbonyl)-2-(methylthio)-4,5-dihydro-1H-imidazole
  • MLS000045125
  • SMR000026729
  • ZINC00429381

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum 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
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 major aldehyde dehydrogenase, mitochondrial precursor 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 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
Mycobacterium ulcerans 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
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni 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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 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 ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii 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
Candida albicans 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 donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans aldehyde dehydrogenase 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0019 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0019 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0357 0.0353
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.1941 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0023 0.0019
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0019 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0357 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0019 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0019 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0019 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0019 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0019 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1941 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0034 0.0011
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0357 0.0335
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0019 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0019 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0019 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1941 1 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0157 0.0125
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0358 0.0354
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.1941 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0357 0.5
Onchocerca volvulus 0.0035 0.0157 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0157 0.0124
Toxoplasma gondii fructose-bisphospatase I 0.0722 0.3705 0.3499
Echinococcus multilocularis cpg binding protein 0.0037 0.0167 0.0145
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0357 0.0335
Echinococcus granulosus dnaJ subfamily B 0.0494 0.2528 0.2511
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0357 0.0353
Schistosoma mansoni cpg binding protein 0.0035 0.0157 0.0153
Echinococcus granulosus fructose 16 bisphosphatase 1 0.1941 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0019 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.2528 0.2511
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0722 0.3705 0.3499
Trichomonas vaginalis helicase, putative 0.0008 0.0019 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0019 1
Echinococcus granulosus cpg binding protein 0.0037 0.0167 0.0145
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0019 1
Schistosoma mansoni cpg binding protein 0.0037 0.0167 0.0164
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0357 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0019 1
Schistosoma mansoni hypothetical protein 0.0494 0.2528 0.2525
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0019 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.1941 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.0167 0.0164
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0357 0.0041
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0034 0.0011
Leishmania major 0.1941 1 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.1941 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0357 0.5
Toxoplasma gondii fructose-bisphospatase II 0.1941 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0019 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6964 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) = 11.2202 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) 11.6891 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) 29.081 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 70.7946 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) 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

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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