Detailed information for compound 443650

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.399 | Formula: C25H18BrN3OS
  • H donors: 1 H acceptors: 3 LogP: 5.87 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)ccc(c2)c1nc([nH]c1c1ccncc1)c1ccc(cc1)[S+](C)[O-]
  • InChi: 1S/C25H18BrN3OS/c1-31(30)22-8-5-17(6-9-22)25-28-23(16-10-12-27-13-11-16)24(29-25)20-3-2-19-15-21(26)7-4-18(19)14-20/h2-15H,1H3,(H,28,29)
  • InChiKey: ACSVHPYVIIJDNC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TEK tyrosine kinase, endothelial Starlite/ChEMBL References

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 tuberculosis Dipeptidase PepE 0.0033 0.1054 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0033 0.1054 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0033 0.1054 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0268 1 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0268 1 1
Mycobacterium ulcerans dipeptidase PepE 0.0033 0.1054 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0268 1 1
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0033 0.1054 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.0268 1 1
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0033 0.1054 0.1054
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0033 0.1054 0.1054
Entamoeba histolytica methionine aminopeptidase, putative 0.0268 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0268 1 1
Echinococcus granulosus xaa Pro dipeptidase 0.0033 0.1054 0.1054
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0268 1 1
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0033 0.1054 0.1054
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0033 0.1054 0.1054
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0033 0.1054 0.1054
Echinococcus granulosus methionyl aminopeptidase 2 0.0268 1 1
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0033 0.1054 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0033 0.1054 0.5
Chlamydia trachomatis aminopeptidase P 0.0033 0.1054 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.0268 1 1
Mycobacterium ulcerans dipeptidase 0.0033 0.1054 0.5
Treponema pallidum methionine aminopeptidase (map) 0.0033 0.1054 0.5
Echinococcus granulosus methionine aminopeptidase type I 0.0033 0.1054 0.1054
Echinococcus granulosus xaa Pro dipeptidase 0.0033 0.1054 0.1054
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0268 1 1
Leishmania major methionine aminopeptidase 2, putative 0.0268 1 1
Echinococcus multilocularis methionine aminopeptidase, type I 0.0033 0.1054 0.1054
Echinococcus multilocularis xaa pro aminopeptidase 0.0033 0.1054 0.1054
Echinococcus granulosus xaa pro aminopeptidase 0.0033 0.1054 0.1054
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0268 1 1
Schistosoma mansoni peptidase 0.0033 0.1054 0.1054
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0268 1 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0268 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0033 0.1054 0.1054
Echinococcus granulosus FACT complex subunit SPT16 0.0033 0.1054 0.1054
Plasmodium vivax methionine aminopeptidase 2, putative 0.0268 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0033 0.1054 0.5
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0033 0.1054 0.1054
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0268 1 1
Echinococcus multilocularis xaa Pro dipeptidase 0.0033 0.1054 0.1054
Mycobacterium ulcerans methionine aminopeptidase 0.0033 0.1054 0.5
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0033 0.1054 0.1054
Mycobacterium ulcerans aminopeptidase 0.0033 0.1054 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0033 0.1054 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0033 0.1054 0.5
Giardia lamblia Methionine aminopeptidase 0.0268 1 1
Echinococcus multilocularis FACT complex subunit SPT16 0.0033 0.1054 0.1054
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0033 0.1054 0.1054
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0033 0.1054 0.1054
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0033 0.1054 0.1054
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0033 0.1054 0.5
Echinococcus multilocularis Proliferation associated protein 2G4 0.0033 0.1054 0.1054
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0033 0.1054 0.1054
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0033 0.1054 0.1054
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0268 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0268 1 1
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0033 0.1054 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0033 0.1054 0.5
Echinococcus granulosus Proliferation associated protein 2G4 0.0033 0.1054 0.1054
Echinococcus multilocularis xaa Pro dipeptidase 0.0033 0.1054 0.1054
Treponema pallidum aminopeptidase P 0.0033 0.1054 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 339 nM Inhibition of Tie2 kinase by autophosphorylation assay ChEMBL. 17618114
IC50 (functional) = 339 nM Inhibition of Tie2 kinase by autophosphorylation assay ChEMBL. 17618114
IC50 (binding) = 4571 nM Inhibition of P38 kinase ChEMBL. 17618114

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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