Detailed information for compound 354057

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 587.712 | Formula: C22H24Br2ClN4O3-
  • H donors: 4 H acceptors: 2 LogP: 5.3 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCOc1c(cc(cc1Br)Br)C/C(=N/O)/C(=O)NCCc1c[nH]c2c1cccc2.[Cl-]
  • InChi: 1S/C22H24Br2N4O3.ClH/c23-16-10-15(21(18(24)12-16)31-9-3-7-25)11-20(28-30)22(29)26-8-6-14-13-27-19-5-2-1-4-17(14)19;/h1-2,4-5,10,12-13,27,30H,3,6-9,11,25H2,(H,26,29);1H/p-1/b28-20-;
  • InChiKey: JDFRVIUGYNEEFH-ZOIOKFABSA-M  


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
Onchocerca volvulus Peroxidase homolog 0.093 0.5 0.5
Schistosoma mansoni peroxidasin 0.093 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.093 0.5 0.5
Echinococcus granulosus peroxidasin 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Brugia malayi Blistered cuticle protein 3 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Echinococcus multilocularis peroxidasin 0.093 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.093 0.5 0.5
Schistosoma mansoni peroxidasin 0.093 0.5 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.093 0.5 0.5
Onchocerca volvulus Peroxidasin homolog 0.093 0.5 0.5
Onchocerca volvulus 0.093 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.093 0.5 0.5
Onchocerca volvulus Peroxidase homolog 0.093 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.093 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Brugia malayi Peroxidasin 0.093 0.5 0.5
Onchocerca volvulus 0.093 0.5 0.5
Onchocerca volvulus Peroxidasin homolog 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.093 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Onchocerca volvulus 0.093 0.5 0.5
Onchocerca volvulus Dual oxidase homolog 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.093 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.093 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 5.4 uM Antiproliferative activity against mouse L1210 leukemia cell line by MTS assay ChEMBL. 16539395
GI50 (functional) = 6 uM Antiproliferative activity against human HT29 colon carcinoma cells by MTS assay ChEMBL. 16539395
GI50 (functional) = 6.7 uM Antiproliferative activity against human MDA-MB231 breast carcinoma cells by MTS assay ChEMBL. 16539395
GI50 (functional) = 7.5 uM Antiproliferative activity against human 2008 ovarian carcinoma cells by MTS assay ChEMBL. 16539395
GI50 (functional) = 31 uM Antiproliferative activity against human PC3 prostate carcinoma cells by MTS assay ChEMBL. 16539395
IC50 (binding) > 50 uM Inhibition of MT-stimulated ATPase activity of rat cytoplasmic dynein heavy chain motor domain ChEMBL. 16539395

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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