Detailed information for compound 1243074

Basic information

Technical information
  • TDR Targets ID: 1243074
  • Name: [(1-amino-2-thiophen-2-ylethylidene)amino] 2- (4-bromophenoxy)acetate
  • MW: 369.234 | Formula: C14H13BrN2O3S
  • H donors: 1 H acceptors: 1 LogP: 3.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N=C(Cc1cccs1)NOC(=O)COc1ccc(cc1)Br
  • InChi: 1S/C14H13BrN2O3S/c15-10-3-5-11(6-4-10)19-9-14(18)20-17-13(16)8-12-2-1-7-21-12/h1-7H,8-9H2,(H2,16,17)
  • InChiKey: WHGNKACDSDZLNU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [[1-amino-2-(2-thienyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
  • 2-(4-bromophenoxy)acetic acid [[1-amino-2-(2-thienyl)ethylidene]amino] ester
  • [(1-amino-2-thiophen-2-yl-ethylidene)amino] 2-(4-bromophenoxy)ethanoate
  • MLS000533874
  • N'-{[(4-bromophenoxy)acetyl]oxy}-2-(2-thienyl)ethanimidamide
  • SMR000141311

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein 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
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
Schistosoma mansoni tar DNA-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
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
Echinococcus granulosus tar DNA 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
Brugia malayi TAR-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) RNA 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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) 0.0045 0.4058 0.4058
Giardia lamblia Kinase, PLK 0.0092 1 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.8016 0.8016
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.4058 0.4058
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.4058 0.4058
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.4058 0.4058
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.4058 0.4058
Trichomonas vaginalis CAMK family protein kinase 0.0092 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.8016 0.8016
Schistosoma mansoni kinase 0.0047 0.4334 0.4334
Trichomonas vaginalis CAMK family protein kinase 0.0092 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0092 1 1
Trypanosoma brucei polo-like protein kinase 0.0092 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0092 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.8016 0.8016
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8016 0.8016
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8016 0.8016
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8016 0.8016
Trichomonas vaginalis CAMK family protein kinase 0.0092 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.8016 0.8016
Trichomonas vaginalis CAMK family protein kinase 0.0092 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.4058 0.4058
Loa Loa (eye worm) TAR-binding protein 0.0076 0.8016 0.8016
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.4058 0.4058
Schistosoma mansoni serine/threonine protein kinase 0.0092 1 1
Brugia malayi RNA binding protein 0.0076 0.8016 0.8016
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8016 0.8016
Brugia malayi TAR-binding protein 0.0076 0.8016 0.8016
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.4058 0.4058
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.8016 0.8016
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.4058 0.4058
Schistosoma mansoni tar DNA-binding protein 0.0076 0.8016 0.8016

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 37.933 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) 39.8107 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 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

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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