Detailed information for compound 1689067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.558 | Formula: C17H13Br2ClN2O2
  • H donors: 1 H acceptors: 2 LogP: 4.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1cc(Br)cc(c1O)Br)C(=O)C
  • InChi: 1S/C17H13Br2ClN2O2/c1-9(23)22-16(13-6-11(18)7-14(19)17(13)24)8-15(21-22)10-2-4-12(20)5-3-10/h2-7,16,24H,8H2,1H3
  • InChiKey: ADZYUWQSAQYJPF-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
Schistosoma mansoni ferritin 0.0009 0.0332 0.0908
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.118 0.3339
Loa Loa (eye worm) hypothetical protein 0.001 0.0423 0.0407
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0423 0.0124
Schistosoma mansoni smad1 5 8 and 0.0009 0.0302 0.0822
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0423 0.0124
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0022 0.1358 1
Schistosoma mansoni Smad4 0.0009 0.0302 0.0822
Loa Loa (eye worm) MH2 domain-containing protein 0.013 1 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0423 0.0376
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0423 0.4422
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0009 0.0332 0.5
Schistosoma mansoni DNA helicase recq5 0.001 0.0423 0.1167
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.3501 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.3501 1
Schistosoma mansoni ferritin light chain 0.0009 0.0332 0.0908
Schistosoma mansoni ferritin 0.0009 0.0332 0.0908
Schistosoma mansoni apoferritin-2 0.0009 0.0332 0.0908
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0667 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0302 0.0287
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0009 0.0332 0.5
Treponema pallidum bacterioferrin (TpF1) 0.0009 0.0332 1
Schistosoma mansoni smad1 5 8 and 0.0009 0.0302 0.0822
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0009 0.0332 0.5
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0423 0.0376
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.3501 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0423 0.0376
Mycobacterium ulcerans bacterioferritin BfrA 0.0009 0.0332 0.5
Schistosoma mansoni ferritin light chain 0.0009 0.0332 0.0908
Schistosoma mansoni ferritin 0.0009 0.0332 0.0908
Loa Loa (eye worm) Smad1 0.0009 0.0302 0.0287
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0667 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.0013 0.0667 0.2632
Loa Loa (eye worm) RecQ helicase 0.0025 0.1602 0.1589
Schistosoma mansoni DNA helicase recq1 0.001 0.0423 0.1167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.3501 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0423 0.0407
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0302 0.0287
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.3501 1
Entamoeba histolytica recQ family DNA helicase 0.0005 0.0016 0.0241
Loa Loa (eye worm) hypothetical protein 0.0126 0.9706 0.9706
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.3501 1
Mycobacterium ulcerans bacterioferritin BfrB 0.0009 0.0332 0.5
Echinococcus granulosus expressed protein 0.0009 0.0332 0.0094
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0423 0.4422
Echinococcus granulosus ferritin 0.0009 0.0332 0.0094
Brugia malayi Bloom's syndrome protein homolog 0.0025 0.1602 0.1341
Trichomonas vaginalis DNA helicase recq1, putative 0.0025 0.1602 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0302 0.0822
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0017 0.0952 1
Echinococcus multilocularis expressed protein 0.0009 0.0332 0.0094
Schistosoma mansoni ferritin 0.0009 0.0332 0.0908
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.3501 0.3491
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0009 0.0332 0.5
Echinococcus multilocularis bloom syndrome protein 0.0025 0.1602 0.4064
Schistosoma mansoni apoferritin-2 0.0009 0.0332 0.0908
Loa Loa (eye worm) transcription factor SMAD2 0.013 1 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0423 0.0376
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.3501 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0017 0.0936 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.3501 0.3299
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0667 1
Schistosoma mansoni smad 0.0009 0.0302 0.0822
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0667 0.5
Giardia lamblia Sgs1 DNA helicase, putative 0.001 0.0423 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.0025 0.1602 1
Echinococcus granulosus bloom syndrome protein 0.0025 0.1602 0.4064
Echinococcus multilocularis ferritin 0.0009 0.0332 0.0094
Schistosoma mansoni smad1 5 8 and 0.0009 0.0302 0.0822

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.97 uM Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay ChEMBL. 22985957

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22985957

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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