Detailed information for compound 1399398

Basic information

Technical information
  • TDR Targets ID: 1399398
  • Name: 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothio amide
  • MW: 300.215 | Formula: C12H14BrNOS
  • H donors: 1 H acceptors: 0 LogP: 2.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)C(=S)NCC1CCCO1
  • InChi: 1S/C12H14BrNOS/c13-10-5-3-9(4-6-10)12(16)14-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H,14,16)
  • InChiKey: QESDPCWVJNMVIK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-bromo-N-(tetrahydrofuran-2-ylmethyl)benzenecarbothioamide
  • 4-bromo-N-(2-tetrahydrofuranylmethyl)benzenecarbothioamide
  • 4-bromo-N-(tetrahydrofurfuryl)thiobenzamide
  • SMR000498500
  • A3785/0160692
  • 4-bromo-N-(tetrahydro-2-furanylmethyl)benzenecarbothioamide
  • MLS001007993

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi RNA recognition motif domain containing 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
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
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
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Pre-SET motif family protein 0.0251 0.8719 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.2548 0.6163
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.1281 0.1765
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.3653 1
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1527 0.0913
Loa Loa (eye worm) RNA binding protein 0.0076 0.2266 0.1879
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2266 0.5184
Schistosoma mansoni chromobox protein 0.0084 0.2548 0.6163
Loa Loa (eye worm) hypothetical protein 0.0047 0.1183 0.0516
Brugia malayi Heterochromatin protein 1 0.0084 0.2548 0.2922
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2266 0.1879
Trypanosoma brucei polo-like protein kinase 0.0114 0.3653 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.1183 0.0409
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.0485 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0807 0.0043
Echinococcus multilocularis chromobox protein 1 0.0084 0.2548 0.6163
Giardia lamblia Kinase, PLK 0.0114 0.3653 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2266 0.5184
Echinococcus granulosus chromobox protein 1 0.0084 0.2548 0.6227
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.3653 1
Brugia malayi TAR-binding protein 0.0076 0.2266 0.2599
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3653 0.3193
Echinococcus granulosus tar DNA binding protein 0.0076 0.2266 0.5265
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0773 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0.0485 0.5
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0485 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2266 0.5184
Plasmodium vivax SET domain protein, putative 0.0036 0.0773 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.3148 0.3611
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.0485 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1316 0.0687
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2266 0.1879
Brugia malayi chromobox protein homolog 3 0.0047 0.1183 0.1357
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.0485 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.0485 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.3653 0.3624
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3653 0.3193
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0773 0.0167
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2266 0.5184
Onchocerca volvulus 0.01 0.3148 0.2547
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.3653 0.3095
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3653 0.3193
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1183 0.0545
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1183 0.0545
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1527 0.0913
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2266 0.2599
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2548 0.2008
Schistosoma mansoni chromobox protein 0.0084 0.2548 0.6163
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.3653 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.3653 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2266 0.5184
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.3653 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2548 0.2008
Loa Loa (eye worm) hypothetical protein 0.01 0.3148 0.2989
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.3148 0.8248
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.3653 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.2548 0.6227
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2266 0.5184
Brugia malayi Pre-SET motif family protein 0.0036 0.0773 0.0887
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.3653 0.419
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3653 0.3193
Onchocerca volvulus 0.005 0.1281 0.0516
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8719 1
Schistosoma mansoni kinase 0.0058 0.1582 0.281
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.1316 0.0553
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3653 0.3193
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.0485 0.5
Brugia malayi RNA binding protein 0.0076 0.2266 0.2599
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.3148 0.8277
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1316 0.0687
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.3148 0.8248
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.2548 0.2234
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3653 0.3193
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.3653 1
Mycobacterium leprae conserved hypothetical protein 0.0028 0.0485 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3653 0.3193

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 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) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.9173 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 35.4813 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) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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