Detailed information for compound 1431327

Basic information

Technical information
  • TDR Targets ID: 1431327
  • Name: N-[(2-bromophenyl)carbamothioyl]cyclobutaneca rboxamide
  • MW: 313.213 | Formula: C12H13BrN2OS
  • H donors: 2 H acceptors: 1 LogP: 3.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccccc1Br)NC(=O)C1CCC1
  • InChi: 1S/C12H13BrN2OS/c13-9-6-1-2-7-10(9)14-12(17)15-11(16)8-4-3-5-8/h1-2,6-8H,3-5H2,(H2,14,15,16,17)
  • InChiKey: SLLIKOUWXJBRMJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[(2-bromophenyl)amino]-thioxomethyl]cyclobutanecarboxamide
  • N-[(2-bromophenyl)thiocarbamoyl]cyclobutanecarboxamide
  • ZINC00615452
  • STK324143
  • ARONIS007706
  • AN-329/42607755

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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 binding 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 mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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 mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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 recognition motif domain containing 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 RNA 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 MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni metabotropic glutamate receptor 0.0261 0.654 0.713
Schistosoma mansoni tar DNA-binding protein 0.0076 0.133 0.145
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.008 0.1427 0.1427
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.133 0.1669
Schistosoma mansoni tar DNA-binding protein 0.0076 0.133 0.145
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3238 0.3238
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3238 0.3238
Echinococcus multilocularis GPCR, family 3, C terminal 0.0051 0.0601 0.0601
Onchocerca volvulus Poor gastrulation protein homolog 0.0051 0.0601 1
Leishmania major extracellular receptor, putative 0.0029 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.133 0.133
Echinococcus granulosus tar DNA binding protein 0.0076 0.133 0.133
Brugia malayi metabotropic glutamate receptor type 2 0.0152 0.346 0.4342
Schistosoma mansoni tar DNA-binding protein 0.0076 0.133 0.145
Brugia malayi Receptor family ligand binding region containing protein 0.008 0.1427 0.1792
Echinococcus granulosus GPCR family 3 C terminal 0.0051 0.0601 0.0601
Loa Loa (eye worm) glutamate receptor 0.0312 0.7968 0.7968
Loa Loa (eye worm) hypothetical protein 0.008 0.1427 0.1427
Loa Loa (eye worm) hypothetical protein 0.0051 0.0601 0.0601
Schistosoma mansoni metabotropic glutamate receptor 0.0152 0.346 0.3772
Schistosoma mansoni tar DNA-binding protein 0.0076 0.133 0.145
Loa Loa (eye worm) hypothetical protein 0.0384 1 1
Schistosoma mansoni hypothetical protein 0.0051 0.0601 0.0655
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.133 0.133
Entamoeba histolytica hypothetical protein 0.0029 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.133 0.133
Echinococcus multilocularis tar DNA binding protein 0.0076 0.133 0.133
Schistosoma mansoni tar DNA-binding protein 0.0076 0.133 0.145
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0051 0.0601 0.0754
Brugia malayi TAR-binding protein 0.0076 0.133 0.1669
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0355 0.9173 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0051 0.0601 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0312 0.7968 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0283 0.7141 0.8962
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0384 1 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0261 0.654 0.654
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0261 0.654 0.654
Loa Loa (eye worm) glutamate receptor 0.0123 0.2633 0.2633
Brugia malayi MH2 domain containing protein 0.0144 0.3238 0.4064
Brugia malayi RNA binding protein 0.0076 0.133 0.1669
Trypanosoma cruzi extracellular receptor, putative 0.0029 0 0.5
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.008 0.1427 0.1427

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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 for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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