Detailed information for compound 1340797

Basic information

Technical information
  • TDR Targets ID: 1340797
  • Name: methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)s ulfanylmethyl]benzoate
  • MW: 377.438 | Formula: C16H15N3O4S2
  • H donors: 2 H acceptors: 4 LogP: 2.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)CSc1nc2c([nH]1)ccc(c2)S(=O)(=O)N
  • InChi: 1S/C16H15N3O4S2/c1-23-15(20)11-4-2-10(3-5-11)9-24-16-18-13-7-6-12(25(17,21)22)8-14(13)19-16/h2-8H,9H2,1H3,(H,18,19)(H2,17,21,22)
  • InChiKey: VAUANUARCQCTPS-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[(6-sulfamoyl-1H-benzimidazol-2-yl)thio]methyl]benzoic acid methyl ester
  • T0507-2870
  • ZINC03252143

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225

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 NAD dependent deacetylase sirtuin 3 0.0941 0.9587 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0941 0.9587 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0941 0.9587 1
Echinococcus granulosus chromatin regulatory protein sir2 0.0941 0.9587 1
Leishmania major silent information regulator 2, putative 0.0941 0.9587 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0941 0.9587 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0941 0.9587 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0941 0.9587 0.9508
Loa Loa (eye worm) hypothetical protein 0.0465 0.4467 0.359
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0199 0.1599 0.5
Plasmodium vivax NAD-dependent deacetylase, putative 0.0199 0.1599 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.0941 0.9587 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0941 0.9587 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0664 0.6607 0.627
Plasmodium vivax hypothetical protein, conserved 0.0199 0.1599 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0664 0.6607 0.627
Mycobacterium ulcerans NAD-dependent deacetylase 0.0199 0.1599 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.0199 0.1599 0.1668
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0941 0.9587 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0199 0.1599 0.1668
Schistosoma mansoni chromatin regulatory protein sir2 0.0941 0.9587 1
Toxoplasma gondii histone deacetylase SIR2 0.0199 0.1599 0.5
Loa Loa (eye worm) hypothetical protein 0.0664 0.6607 0.627
Schistosoma mansoni chromatin regulatory protein sir2 0.0664 0.6607 0.6892
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0664 0.6607 0.627
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0664 0.6607 0.5962
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0664 0.6607 0.627
Schistosoma mansoni chromatin regulatory protein sir2 0.0199 0.1599 0.1668
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0199 0.1599 0.5
Brugia malayi NAD-dependent deacetylase SIRT1 0.0664 0.6607 0.627
Echinococcus multilocularis chromatin regulatory protein sir2 0.0941 0.9587 0.9508
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0941 0.9587 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0941 0.9587 1
Mycobacterium ulcerans Sir2-like regulatory protein 0.0199 0.1599 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0664 0.6607 0.627
Giardia lamblia Hypothetical protein 0.0941 0.9587 1
Loa Loa (eye worm) transcriptional regulator 0.0941 0.9587 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0664 0.6607 0.627
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0199 0.1599 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0941 0.9587 1
Toxoplasma gondii histone deacetylase SIR2-like 0.0199 0.1599 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.1154 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) 16.3535 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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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