Detailed information for compound 786953

Basic information

Technical information
  • TDR Targets ID: 786953
  • Name: 3-(5-bromothiophen-2-yl)sulfonyl-N-(5-chloro- 2-methylphenyl)propanamide
  • MW: 422.745 | Formula: C14H13BrClNO3S2
  • H donors: 1 H acceptors: 3 LogP: 4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(Cl)ccc1C)CCS(=O)(=O)c1ccc(s1)Br
  • InChi: 1S/C14H13BrClNO3S2/c1-9-2-3-10(16)8-11(9)17-13(18)6-7-22(19,20)14-5-4-12(15)21-14/h2-5,8H,6-7H2,1H3,(H,17,18)
  • InChiKey: CRPBGWJOKUAHFO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(5-bromo-2-thienyl)sulfonyl]-N-(5-chloro-2-methyl-phenyl)propanamide
  • 3-[(5-bromo-2-thienyl)sulfonyl]-N-(5-chloro-2-methylphenyl)propanamide
  • 3-[(5-bromo-2-thienyl)sulfonyl]-N-(5-chloro-2-methyl-phenyl)propionamide
  • 3-(5-bromothiophen-2-yl)sulfonyl-N-(5-chloro-2-methyl-phenyl)propanamide
  • NCGC00105587-01
  • C224-4196

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens mechanistic target of rapamycin (serine/threonine kinase) Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia GTOR Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Toxoplasma gondii target of rapamycin (TOR), putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus granulosus FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans frameshifted from upsteam TOR2 CDS (CaP19.9461) Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania donovani Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Neospora caninum Phosphatidylinositol 3-kinase tor2, related Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3-kinase (tor2)-like protein Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans frameshifted from upstream TOR2 CDS (CaP19.1905) Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania braziliensis target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K07203 FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma congolense Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127212 All targets in OG5_127212
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.028 0.1138
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0603 0.556
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.084 0.084
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0521 0.444
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.3784 0.889
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.0927 0.0344
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0521 0.444
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.4386 0.4386
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.0927 0.0344
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.3784 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.0927 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0289 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0198 0.0018
Schistosoma mansoni thyroid hormone receptor 0.0164 0.4141 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.084 0.0251
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0198 0.0018
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4386 0.4025
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0289 0.1267
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0927 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0603 0.556
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.0927 0.0344
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.028 0.1138
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.0927 0.0927
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0603 0.556
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4386 0.4025
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4956 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.1168 0.06
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0603 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0198 0.0018
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.0927 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0198 0.0018
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.0927 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0927 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0521 0.444
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.084 0.0251
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.0927 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0521 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0289 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0603 0.556
Schistosoma mansoni thyroid hormone receptor 0.0164 0.4141 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0371 0.2387
Toxoplasma gondii hypothetical protein 0.0059 0.106 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0521 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0695 0.6827
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0521 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0521 0.444
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Schistosoma mansoni hypothetical protein 0.0152 0.3784 0.889
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.4141 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0927 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.0927 0.0344
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.0927 0.0927
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Giardia lamblia GTOR 0.0054 0.0927 0.5
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.084 0.0251
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.0604 0.0604
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0091 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0405 0.2856
Mycobacterium ulcerans hypothetical protein 0.0192 0.4956 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2818 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3281 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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