Detailed information for compound 682820

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.347 | Formula: C22H22BrN5O
  • H donors: 1 H acceptors: 3 LogP: 4.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(Nc2ccccc2)nc(n1)N1CCN(CC1)C(=O)c1ccccc1Br
  • InChi: 1S/C22H22BrN5O/c1-16-15-20(25-17-7-3-2-4-8-17)26-22(24-16)28-13-11-27(12-14-28)21(29)18-9-5-6-10-19(18)23/h2-10,15H,11-14H2,1H3,(H,24,25,26)
  • InChiKey: IHMVVHZNLXZWJU-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 CAMK family protein kinase 0.0093 0.3546 0.3193
Schistosoma mansoni chromobox protein 0.0069 0.2423 0.2798
Plasmodium vivax SET domain protein, putative 0.003 0.0619 0.5
Loa Loa (eye worm) RNA binding protein 0.0061 0.2082 0.2394
Schistosoma mansoni P2X receptor subunit 0.0153 0.6295 0.7269
Loa Loa (eye worm) hypothetical protein 0.0039 0.1036 0.1191
Schistosoma mansoni hypothetical protein 0.0168 0.6945 0.802
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1036 0.0545
Echinococcus granulosus chromobox protein 1 0.0069 0.2423 0.2798
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0041 0.1135 0.1311
Echinococcus multilocularis p2X purinoceptor 4 0.0153 0.6295 0.7269
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0205 0.8659 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1586 0.1823
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3546 0.3193
Giardia lamblia Kinase, PLK 0.0093 0.3546 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1586 0.1823
Trypanosoma brucei polo-like protein kinase 0.0093 0.3546 0.5
Brugia malayi TAR-binding protein 0.0061 0.2082 0.2394
Loa Loa (eye worm) TAR-binding protein 0.0061 0.2082 0.2394
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2082 0.2405
Onchocerca volvulus 0.0041 0.1135 0.0516
Trichomonas vaginalis chromobox protein, putative 0.0042 0.117 0.0687
Schistosoma mansoni P2X receptor subunit 0.0153 0.6295 0.7269
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.2082 0.2394
Echinococcus multilocularis chromobox protein 1 0.0069 0.2423 0.2798
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.117 0.0553
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0619 0.0715
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3546 0.3193
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.3546 0.3095
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.3546 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.1036 0.0409
Brugia malayi Pre-SET motif family protein 0.003 0.0619 0.0711
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2082 0.2405
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1586 0.1823
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.2082 0.2394
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.3546 0.4096
Brugia malayi Heterochromatin protein 1 0.0069 0.2423 0.2786
Schistosoma mansoni P2X receptor subunit 0.0153 0.6295 0.7269
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2082 0.2405
Trichomonas vaginalis set domain proteins, putative 0.0234 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0619 0.0715
Echinococcus multilocularis tar DNA binding protein 0.0061 0.2082 0.2405
Loa Loa (eye worm) hypothetical protein 0.0205 0.8659 0.9956
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.3546 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0153 0.6295 0.7269
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0619 0.0715
Trichomonas vaginalis chromobox protein, putative 0.0042 0.117 0.0687
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.3546 0.4096
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.2423 0.2786
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0205 0.8659 1
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.1385 0.0913
Trichomonas vaginalis chromobox protein, putative 0.0069 0.2423 0.2008
Echinococcus multilocularis hormone sensitive lipase 0.0205 0.8659 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0569 0.0657
Brugia malayi chromobox protein homolog 3 0.0039 0.1036 0.1191
Schistosoma mansoni hypothetical protein 0.0035 0.0852 0.0984
Echinococcus granulosus p2X purinoceptor 4 0.0153 0.6295 0.7269
Echinococcus granulosus geminin 0.0168 0.6945 0.802
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0205 0.8659 1
Echinococcus granulosus p2X purinoceptor 4 0.0153 0.6295 0.7269
Trichomonas vaginalis chromobox protein, putative 0.0069 0.2423 0.2008
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0619 0.0715
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.1385 0.0913
Brugia malayi Pre-SET motif family protein 0.0206 0.8697 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0619 0.0715
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.3546 0.4078
Echinococcus multilocularis chromobox protein 1 0.0069 0.2423 0.2798
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0619 0.0715
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1036 0.0545
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2082 0.2405
Schistosoma mansoni kinase 0.0047 0.1441 0.1665
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0852 0.0979
Schistosoma mansoni P2X receptor subunit 0.0153 0.6295 0.7269
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.3546 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2082 0.2405
Echinococcus multilocularis p2X purinoceptor 4 0.0153 0.6295 0.7269
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3546 0.3193
Loa Loa (eye worm) hypothetical protein 0.003 0.0619 0.0711
Echinococcus granulosus chromobox protein 1 0.0069 0.2423 0.2798
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3546 0.3193
Echinococcus multilocularis p2X purinoceptor 4 0.0153 0.6295 0.7269
Echinococcus granulosus hormone sensitive lipase 0.0205 0.8659 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0653 0.0751
Echinococcus granulosus tar DNA binding protein 0.0061 0.2082 0.2405
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.3546 0.4096
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.3546 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.6945 0.802
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.3546 0.4078
Brugia malayi RNA binding protein 0.0061 0.2082 0.2394
Loa Loa (eye worm) hypothetical protein 0.0051 0.1586 0.1823
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.8697 1
Schistosoma mansoni chromobox protein 0.0069 0.2423 0.2798
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3546 0.3193
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0619 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3546 0.3193
Echinococcus multilocularis geminin 0.0168 0.6945 0.802
Loa Loa (eye worm) hypothetical protein 0.0035 0.0852 0.0979

Activities

No activities found for this compound.

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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