Detailed information for compound 434562

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.241 | Formula: C18H16BrN3O5
  • H donors: 2 H acceptors: 3 LogP: 2.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC(=O)C)Br)C1C2=C(COC2=O)Nc2c1c(C)n[nH]2
  • InChi: 1S/C18H16BrN3O5/c1-7-13-14(15-11(6-26-18(15)24)20-17(13)22-21-7)9-4-10(19)16(27-8(2)23)12(5-9)25-3/h4-5,14H,6H2,1-3H3,(H2,20,21,22)
  • InChiKey: DZIKZPDICAHMPI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.2737 1
Brugia malayi hypothetical protein 0.0065 0.4423 0.4058
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.3182 0.2736
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.2737 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.3182 0.2306
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.1139 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.1139 0.0813
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.1139 0.5
Loa Loa (eye worm) CYP4Cod1 0.0012 0.0615 0.0269
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.3182 0.2384
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0141 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0082 0.5711 0.5334
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.1139 0.0558
Schistosoma mansoni hypothetical protein 0.0067 0.4587 0.3892
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.2737 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.1139 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.3182 0.2306
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0141 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.3182 0.2306
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1139 0.416
Brugia malayi bZIP transcription factor family protein 0.0082 0.5711 0.543
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.3182 0.2306
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.3182 0.2384
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.3182 0.2306
Loa Loa (eye worm) acetyltransferase 0.0141 1 1
Echinococcus granulosus jun protein 0.0082 0.5711 0.5334
Echinococcus multilocularis jun protein 0.0082 0.5711 0.516
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.2485 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.1139 1
Loa Loa (eye worm) hypothetical protein 0.008 0.5547 0.5383
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1139 0.416
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.2737 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0615 0.0269
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.2485 1
Schistosoma mansoni jun-related protein 0.0067 0.4587 0.3892
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.2737 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0615 0.0269
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.2737 0.1865
Echinococcus granulosus histone acetyltransferase KAT2B 0.0137 0.9711 1
Onchocerca volvulus 0.0065 0.4423 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.3182 0.2932
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.1139 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.1139 1
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.2485 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0082 0.5711 0.516
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.1139 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.1139 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Induction of apoptosis in human whole blood lymphocytes after 24 hrs by flow cytometric Annexin-V/propidium iodide assay ChEMBL. 17894480
Activity (functional) = 36 % Antiproliferative activity against human Jurkat cells assessed as cell viability at 5 uM after 48 hrs by MTT assay ChEMBL. 17894480
Activity (functional) = 36 % Cytotoxicity against human Jurkat cells assessed as viability at 5 uM after 48 hrs by MTT method relative to control ChEMBL. 17188868
Activity (functional) = 36 % Antiproliferative activity against human Jurkat cells assessed as cell viability at 5 uM after 48 hrs by MTT assay ChEMBL. 17894480
Activity (functional) = 36 % Cytotoxicity against human Jurkat cells assessed as viability at 5 uM after 48 hrs by MTT method relative to control ChEMBL. 17188868
Activity (functional) = 46 % Antiproliferative activity against human MCF7/AZ cells assessed as cell viability at 5 uM after 48 hrs by MTT assay relative to control ChEMBL. 17894480
Activity (functional) = 46 % Cytotoxicity against human MCF7AZ cells assessed as viability at 5 uM after 48 hrs by MTT method relative to control ChEMBL. 17188868
Activity (functional) = 47 % Antiproliferative activity against HeLa cells assessed as cell viability at 5 uM after 48 hrs by MTT assay relative to control ChEMBL. 17894480
Activity (functional) = 47 % Cytotoxicity against human HeLa cells assessed as viability at 5 uM after 48 hrs by MTT method relative to control ChEMBL. 17188868
Activity (functional) = 47 % Antiproliferative activity against HeLa cells assessed as cell viability at 5 uM after 48 hrs by MTT assay relative to control ChEMBL. 17894480
Activity (functional) = 47 % Cytotoxicity against human HeLa cells assessed as viability at 5 uM after 48 hrs by MTT method relative to control ChEMBL. 17188868
Activity (functional) = 58 % Induction of apoptosis in Jurkat cells assessed as cell viability at 5 uM after 48 hrs by flow cytometry Annexin-V/propidium iodide assay ChEMBL. 17894480
Activity (functional) = 58 % Induction of apoptosis in Jurkat cells assessed as cell viability at 5 uM after 48 hrs by flow cytometry Annexin-V/propidium iodide assay ChEMBL. 17894480
Fold change (functional) = 3 Increase in caspase 3 activation in Jurkat cells at 5 uM ChEMBL. 17894480
GI50 (functional) = 4 uM Growth inhibition of HeLa cells after 48 hrs by MTT assay ChEMBL. 17894480
GI50 (functional) = 4 uM Growth inhibition of HeLa cells after 48 hrs by MTT assay ChEMBL. 17894480

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

2 literature references were collected for this gene.

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