Detailed information for compound 428034

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.821 | Formula: C21H15ClN4O4
  • H donors: 1 H acceptors: 4 LogP: 4.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1[C@@H](Cl)[C@H](N1c1ccccc1)c1cc(ccc1O)/N=N/c1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C21H15ClN4O4/c22-19-20(25(21(19)28)15-6-2-1-3-7-15)17-12-14(9-10-18(17)27)24-23-13-5-4-8-16(11-13)26(29)30/h1-12,19-20,27H/b24-23+/t19-,20+/m0/s1
  • InChiKey: VBJUIXCAASWCLF-DHDMKROQSA-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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0799 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.5743 0.5743
Echinococcus multilocularis mitogen activated protein kinase 0.005 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.9686 0.9686
Echinococcus granulosus mitogen activated protein kinase 0.005 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.8518 0.8518
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.8518 0.8518
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.5743 0.5743
Schistosoma mansoni ap endonuclease 0.0018 0.0799 0.0799
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0799 0.0799
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 1 1
Schistosoma mansoni serine/threonine protein kinase 0.005 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0799 0.0799
Entamoeba histolytica hypothetical protein 0.0035 0.5743 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0799 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0799 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.8518 0.8518
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.9686 0.9686
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.8518 0.8518
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.8518 0.8518
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.8518 0.8518
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0799 0.0799
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.8518 0.8518
Trichomonas vaginalis CMGC family protein kinase 0.005 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.5743 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.9686 0.9686
Schistosoma mansoni ap endonuclease 0.0018 0.0799 0.0799
Brugia malayi hypothetical protein 0.0035 0.5743 0.5743
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.5743 0.5743
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0799 0.0799
Trichomonas vaginalis CMGC family protein kinase 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.9686 0.9686
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.8518 0.8518
Trichomonas vaginalis CMGC family protein kinase 0.005 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 1 1
Trichomonas vaginalis CMGC family protein kinase 0.005 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 1 1
Giardia lamblia Kinase, CMGC MAPK 0.005 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0799 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.5203 0.5203
Entamoeba histolytica hypothetical protein 0.0035 0.5743 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.5203 0.5203
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.5203 0.5203
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.5743 0.5743
Entamoeba histolytica hypothetical protein 0.0035 0.5743 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.8518 0.8518
Echinococcus granulosus mitogen activated protein kinase 3 0.005 1 1
Trypanosoma brucei protein kinase, putative 0.005 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0799 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0799 0.5

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 18 mm Antimicrobial activity against Salmonella typhi at 400 ug/ml after 48 hrs by disc-diffusion assay ChEMBL. 17098426
IZ (functional) = 24 mm Antimicrobial activity against Staphylococcus aureus at 400 ug/ml after 48 hrs by disc-diffusion assay ChEMBL. 17098426
IZ (functional) = 31 mm Antimicrobial activity against Bacillus anthracis at 400 ug/ml after 48 hrs by disc-diffusion assay ChEMBL. 17098426
MIC (functional) = 1000 ug ml-1 Antimicrobial activity against Candida albicans after 72 hrs by broth dilution assay ChEMBL. 17098426
MIC (functional) = 1000 ug ml-1 Antimicrobial activity against Candida albicans after 72 hrs by broth dilution assay ChEMBL. 17098426
MIC (functional) = 2000 ug ml-1 Antimicrobial activity against Aspergillus fumigatus after 72 hrs by broth dilution assay ChEMBL. 17098426
MIC (functional) = 4000 ug ml-1 Antimicrobial activity against Aspergillus niger after 72 hrs by broth dilution assay ChEMBL. 17098426

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

1 literature reference was collected for this gene.

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