Detailed information for compound 1925561

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 581.168 | Formula: C21H15Br2N3O7
  • H donors: 1 H acceptors: 6 LogP: 3.4 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Oc1c(cc(cc1Br)Br)CC(=O)Nc1ccccc1[N+](=O)[O-])CCN1C(=O)C=CC1=O
  • InChi: 1S/C21H15Br2N3O7/c22-13-9-12(10-17(27)24-15-3-1-2-4-16(15)26(31)32)21(14(23)11-13)33-20(30)7-8-25-18(28)5-6-19(25)29/h1-6,9,11H,7-8,10H2,(H,24,27)
  • InChiKey: PGJAFRRRBINYOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 cathepsin B-like peptidase (C01 family) 0.0162 1 1
Loa Loa (eye worm) cathepsin B 0.0054 0.2121 0.2121
Trypanosoma brucei cysteine peptidase C (CPC) 0.0054 0.2121 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0054 0.2121 0.2121
Loa Loa (eye worm) hypothetical protein 0.0064 0.2906 0.2906
Echinococcus granulosus calpain A 0.0067 0.3118 0.3118
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0162 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 0.3118 0.3118
Echinococcus granulosus cathepsin b 0.0162 1 1
Giardia lamblia Cathepsin B precursor 0.0054 0.2121 0.5
Echinococcus multilocularis calpain A 0.0067 0.3118 0.3118
Loa Loa (eye worm) hypothetical protein 0.0162 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.1675 0.1675
Brugia malayi calpain family protein 1 0.0064 0.2906 0.2906
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0054 0.2121 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0064 0.2906 0.2906
Loa Loa (eye worm) calpain family protein 1 0.0064 0.2906 0.2906
Echinococcus multilocularis calpain family protein 1, d 0.0047 0.1675 0.1675
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0162 1 1
Toxoplasma gondii cathepsin B 0.0054 0.2121 0.5
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0067 0.3118 0.3118
Onchocerca volvulus 0.004 0.1146 0.5
Echinococcus multilocularis cathepsin b 0.0162 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0162 1 1
Echinococcus granulosus cathepsin b 0.0162 1 1
Giardia lamblia Cathepsin B precursor 0.0054 0.2121 0.5
Plasmodium vivax calpain, putative 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.2377 0.2377
Brugia malayi calpain family protein 1 0.0064 0.2906 0.2906
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 0.3118 0.3118
Giardia lamblia Cathepsin B precursor 0.0054 0.2121 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0162 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0054 0.2121 0.2121
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0067 0.3118 0.3118
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0054 0.2121 1
Echinococcus multilocularis cathepsin b 0.0162 1 1
Loa Loa (eye worm) calpain family protein 1 0.0047 0.1675 0.1675
Loa Loa (eye worm) hypothetical protein 0.004 0.1146 0.1146

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 98 % Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli BL21 DE3 at 100 uM after 4 to 6 hrs by GFP reporter gene assay relative to Br-HSL ChEMBL. 25699144

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.