Detailed information for compound 1555167

Basic information

Technical information
  • TDR Targets ID: 1555167
  • Name: methyl 4-[3-[(3,4-dimethylphenyl)sulfonylamin o]propanoyloxymethyl]benzoate
  • MW: 405.465 | Formula: C20H23NO6S
  • H donors: 1 H acceptors: 4 LogP: 2.79 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)COC(=O)CCNS(=O)(=O)c1ccc(c(c1)C)C
  • InChi: 1S/C20H23NO6S/c1-14-4-9-18(12-15(14)2)28(24,25)21-11-10-19(22)27-13-16-5-7-17(8-6-16)20(23)26-3/h4-9,12,21H,10-11,13H2,1-3H3
  • InChiKey: NXEDBFBPPGJMFJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[3-[(3,4-dimethylphenyl)sulfonylamino]-1-oxopropoxy]methyl]benzoic acid methyl ester
  • 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyloxymethyl]benzoic acid methyl ester
  • ZINC07985173
  • T5519513

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1935 0.1935
Echinococcus granulosus tar DNA binding protein 0.0076 0.3341 0.3341
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.2776 0.2776
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.2776 0.2776
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1935 0.1935
Echinococcus granulosus inositol monophosphatase 1 0.004 0.144 0.144
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.2776 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.2776 1
Schistosoma mansoni inositol monophosphatase 0.004 0.144 0.144
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1935 0.2858
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Loa Loa (eye worm) inositol-1 0.004 0.144 0.1245
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.2776 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.144 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3341 0.4837
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.144 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.144 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.144 1
Brugia malayi TAR-binding protein 0.0076 0.3341 0.5285
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1935 0.1935
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.2776 0.2776
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.2776 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.144 0.5
Brugia malayi hypothetical protein 0.0027 0.0781 0.0866
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.144 0.3303
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.6072 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.2776 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.144 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3341 0.4837
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0781 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.144 0.144
Schistosoma mansoni inositol monophosphatase 0.004 0.144 0.144
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.144 0.3303
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.2776 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.144 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.3341 0.4837
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3341 0.5285
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1935 0.1935
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1935 0.1935
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1935 0.218
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3341 0.3341
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.144 1
Brugia malayi Inositol-1 0.004 0.144 0.2004
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0781 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1935 0.1935
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1935 0.1935
Echinococcus multilocularis geminin 0.0205 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.2776 0.2776
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.1222 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0781 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.6072 1
Brugia malayi RNA binding protein 0.0076 0.3341 0.5285
Brugia malayi MH2 domain containing protein 0.0129 0.6072 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3341 0.3341
Schistosoma mansoni hypothetical protein 0.0205 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 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) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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) 70.7946 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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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