Detailed information for compound 330610

Basic information

Technical information
  • TDR Targets ID: 330610
  • Name: 6-[(4-bromophenyl)methyl]-4-(3,5-dichlorophen yl)-6-methylimidazo[2,1-e]tetrazol-5-one
  • MW: 453.12 | Formula: C17H12BrCl2N5O
  • H donors: 0 H acceptors: 4 LogP: 4.85 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)CC1(C)C(=O)N(c2n1nnn2)c1cc(Cl)cc(c1)Cl
  • InChi: 1S/C17H12BrCl2N5O/c1-17(9-10-2-4-11(18)5-3-10)15(26)24(16-21-22-23-25(16)17)14-7-12(19)6-13(20)8-14/h2-8H,9H2,1H3
  • InChiKey: AYCHCVUKHOSWTG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[(4-bromophenyl)methyl]-4-(3,5-dichlorophenyl)-6-methyl-imidazo[2,1-e]tetrazol-5-one
  • 6-[(4-bromophenyl)methyl]-4-(3,5-dichlorophenyl)-6-methyl-5-imidazo[2,1-e]tetrazolone
  • 6-[(4-bromophenyl)methyl]-4-(3,5-dichlorophenyl)-6-methyl-imidazo[2,1-e][1,2,3,4]tetrazol-5-one
  • 6-(4-bromobenzyl)-4-(3,5-dichlorophenyl)-6-methyl-imidazo[2,1-e]tetrazol-5-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 2 (complement component 3 receptor 3 and 4 subunit) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
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 family U48 unassigned peptidase (U48 family) 0.0189 0.3553 0.592
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0189 0.3553 0.5
Loa Loa (eye worm) hypothetical protein 0.0189 0.3553 0.3553
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0189 0.3553 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.1985 0.1985
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.1985 0.1985
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0189 0.3553 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.1182 0.1182
Echinococcus multilocularis integrin beta 2 0.0322 0.6966 1
Entamoeba histolytica CAAX prenyl protease family 0.0189 0.3553 0.5
Schistosoma mansoni integrin beta subunit 0.0253 0.5188 1
Brugia malayi CAAX amino terminal protease family protein 0.0189 0.3553 0.3553
Loa Loa (eye worm) integrin beta-2 0.0439 1 1
Echinococcus granulosus integrin beta 2 0.0322 0.6966 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0069 0.0451 0.0451
Onchocerca volvulus 0.0097 0.1182 1
Brugia malayi Trypsin family protein 0.0097 0.1182 0.1182
Brugia malayi MH2 domain containing protein 0.0128 0.1985 0.1985
Trypanosoma brucei CAAX amino terminal protease, putative 0.0189 0.3553 0.5
Brugia malayi hypothetical protein 0.0069 0.0451 0.0451
Giardia lamblia Hypothetical protein 0.0189 0.3553 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.0451 0.0451
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0189 0.3553 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0189 0.3553 0.592
Brugia malayi Kelch motif family protein 0.0069 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0097 0.1182 0.1182

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 0.11 uM Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay ChEMBL. 15481974
Kd (binding) = 0.11 uM Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay ChEMBL. 15481974

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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