Detailed information for compound 1376451

Basic information

Technical information
  • TDR Targets ID: 1376451
  • Name: (E)-3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophe nyl)carbamothioyl]prop-2-enamide
  • MW: 450.306 | Formula: C18H16BrN3O4S
  • H donors: 2 H acceptors: 3 LogP: 4.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(c(c1)[N+](=O)[O-])NC(=S)NC(=O)/C=C/c1ccc(cc1)Br
  • InChi: 1S/C18H16BrN3O4S/c1-2-26-14-8-9-15(16(11-14)22(24)25)20-18(27)21-17(23)10-5-12-3-6-13(19)7-4-12/h3-11H,2H2,1H3,(H2,20,21,23,27)/b10-5+
  • InChiKey: DQMKUTVBPVMUPA-BJMVGYQFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-(4-bromophenyl)-N-[(4-ethoxy-2-nitro-phenyl)carbamothioyl]prop-2-enamide
  • (E)-3-(4-bromophenyl)-N-[[(4-ethoxy-2-nitrophenyl)amino]-thioxomethyl]prop-2-enamide
  • (E)-3-(4-bromophenyl)-N-[(4-ethoxy-2-nitro-phenyl)thiocarbamoyl]acrylamide
  • 1-[(E)-3-(4-Bromo-phenyl)-acryloyl]-3-(4-ethoxy-2-nitro-phenyl)-thiourea
  • 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
  • 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitro-phenyl)carbamothioyl]prop-2-enamide
  • 3-(4-bromophenyl)-N-[[(4-ethoxy-2-nitrophenyl)amino]-thioxomethyl]prop-2-enamide
  • 3-(4-bromophenyl)-N-[(4-ethoxy-2-nitro-phenyl)thiocarbamoyl]acrylamide
  • MLS000590455
  • SMR000217512
  • STK328901

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
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
Leishmania major C-8 sterol isomerase-like protein 0.0366 0.4871 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0366 0.4871 0.4871
Loa Loa (eye worm) serotonin transporter b 0.0404 0.5501 0.5501
Echinococcus granulosus gamma secretase subunit aph 1 0.0679 1 1
Loa Loa (eye worm) hypothetical protein 0.0404 0.5501 0.5501
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0404 0.5501 0.5501
Echinococcus granulosus serotonin transporter 0.0404 0.5501 0.5501
Loa Loa (eye worm) acetyltransferase 0.0175 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0404 0.5501 0.5501
Loa Loa (eye worm) solute carrier family 6 member 4 0.0404 0.5501 0.5501
Plasmodium vivax hypothetical protein, conserved 0.0069 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0366 0.4871 0.4871
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.1744 0.1744
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0069 0 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0404 0.5501 0.5501
Schistosoma mansoni hypothetical protein 0.0205 0.2229 0.2229
Echinococcus multilocularis serotonin transporter 0.0404 0.5501 0.5501
Toxoplasma gondii hypothetical protein 0.0069 0 0.5
Echinococcus granulosus geminin 0.0205 0.2229 0.2229
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.1744 0.1744
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0679 1 1
Echinococcus multilocularis geminin 0.0205 0.2229 0.2229
Trypanosoma brucei C-8 sterol isomerase, putative 0.0366 0.4871 1
Plasmodium vivax amine transporter, putative 0.0069 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0187 0.194 0.194
Schistosoma mansoni gamma-secretase subunit aph-1 0.0679 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.1664 0.1664
Schistosoma mansoni hypothetical protein 0.0205 0.2229 0.2229
Treponema pallidum sodium- and chloride- dependent transporter 0.0404 0.5501 0.5
Toxoplasma gondii hypothetical protein 0.0069 0 0.5
Echinococcus multilocularis gamma secretase subunit aph 1 0.0679 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0069 0 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.1744 0.1744
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0366 0.4871 1
Loa Loa (eye worm) hypothetical protein 0.0404 0.5501 0.5501
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0069 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0069 0 0.5
Onchocerca volvulus 0.0404 0.5501 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0404 0.5501 0.5501
Loa Loa (eye worm) norepinephrine transporter 0.0404 0.5501 0.5501
Plasmodium falciparum amino acid transporter, putative 0.0069 0 0.5
Plasmodium falciparum transporter, putative 0.0069 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] 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) 20.5878 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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