Detailed information for compound 1544937

Basic information

Technical information
  • TDR Targets ID: 1544937
  • Name: 2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(ph enylmethyl)acetamide
  • MW: 389.288 | Formula: C13H13BrN2O3S2
  • H donors: 2 H acceptors: 3 LogP: 2.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNS(=O)(=O)c1ccc(s1)Br)NCc1ccccc1
  • InChi: 1S/C13H13BrN2O3S2/c14-11-6-7-13(20-11)21(18,19)16-9-12(17)15-8-10-4-2-1-3-5-10/h1-7,16H,8-9H2,(H,15,17)
  • InChiKey: KEEJLFVPXWFYLF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5-bromo-2-thienyl)sulfonylamino]-N-(phenylmethyl)acetamide
  • N-(benzyl)-2-[(5-bromo-2-thienyl)sulfonylamino]acetamide
  • 2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(phenylmethyl)ethanamide
  • EU-0057007
  • ChemDiv3_008341

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus 0.0093 0.0352 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.016 0.016
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0768 0.0768
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.016 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0504 0.4007
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0082 0.0654
Echinococcus multilocularis survival motor neuron protein 1 0.024 0.1258 0.1258
Schistosoma mansoni survival motor neuron protein 0.0049 0.0082 0.0307
Schistosoma mansoni hypothetical protein 0.0205 0.1043 0.3884
Schistosoma mansoni alpha-glucosidase 0.0138 0.0631 0.2348
Echinococcus granulosus survival motor neuron protein 1 0.024 0.1258 0.1954
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.016 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.0768 0.6103
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0768 0.0768
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Echinococcus granulosus geminin 0.0205 0.1043 0.162
Loa Loa (eye worm) hypothetical protein 0.024 0.1258 1
Schistosoma mansoni hypothetical protein 0.0205 0.1043 0.3884
Trypanosoma brucei glucosidase, putative 0.0036 0 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.016 0.0597
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.0768 0.1193
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0491 0.2809 0.2809
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.016 1
Brugia malayi Cache domain containing protein 0.0217 0.1121 0.8912
Loa Loa (eye worm) hypothetical protein 0.0217 0.1121 0.8912
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0504 0.4007
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0 0.5
Schistosoma mansoni serine-rich repeat protein 0.0254 0.1345 0.5008
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.016 0.5
Schistosoma mansoni alpha-glucosidase 0.0138 0.0631 0.2348
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.016 0.0597
Brugia malayi MH2 domain containing protein 0.0117 0.0504 0.4007
Schistosoma mansoni hypothetical protein 0.0049 0.0082 0.0307
Echinococcus multilocularis geminin 0.0205 0.1043 0.1043
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0471 0.2685 1
Echinococcus granulosus voltage dependent calcium channel subunit 0.0491 0.2809 0.4363
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.016 0.0249
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.0768 0.6103
Echinococcus granulosus voltage dependent calcium channel subunit 0.108 0.6438 1
Schistosoma mansoni hypothetical protein 0.0254 0.1345 0.5008
Brugia malayi hypothetical protein 0.024 0.1258 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.016 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0237 0.1245 0.4637
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.108 0.6438 0.6438
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.016 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) 2.8184 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) 4.1475 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) 16.3601 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) 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

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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