Detailed information for compound 1483374

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.258 | Formula: C18H19BrN2O4
  • H donors: 2 H acceptors: 3 LogP: 2.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)c1ccc(o1)Br
  • InChi: 1S/C18H19BrN2O4/c19-16-8-7-15(25-16)17(23)20-14-5-3-13(4-6-14)18(24)21-9-1-2-12(10-21)11-22/h3-8,12,22H,1-2,9-11H2,(H,20,23)
  • InChiKey: JEBJACRPKXHZJD-UHFFFAOYSA-N  

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
Schistosoma mansoni serine/threonine protein kinase 0.0232 0.0187 0.3898
Brugia malayi Protein kinase domain containing protein 0.0284 0.0325 0.6772
Loa Loa (eye worm) hypothetical protein 0.0284 0.0325 0.6772
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.3952 1 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0168 0.0021 0.0436
Echinococcus granulosus c-Jun N-terminal kinases 0.0232 0.0187 0.5755
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0343 0.0481 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.3952 1 0.5
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0232 0.0187 0.5755
Loa Loa (eye worm) hypothetical protein 0.0343 0.0481 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.3952 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0343 0.0481 1
Onchocerca volvulus 0.0277 0.0308 0.6417
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3952 1 0.5
Leishmania major hypothetical protein, conserved 0.0284 0.0325 0.5
Loa Loa (eye worm) hypothetical protein 0.0343 0.0481 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0232 0.0187 0.3898
Brugia malayi Kringle domain containing protein 0.0284 0.0325 0.6772
Schistosoma mansoni hypothetical protein 0.0284 0.0325 0.6772
Loa Loa (eye worm) TK/ROR protein kinase 0.0284 0.0325 0.6772
Entamoeba histolytica fatty acid elongase, putative 0.0513 0.093 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0168 0.0021 0.0436
Entamoeba histolytica fatty acid elongase, putative 0.0513 0.093 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0513 0.093 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.3952 1 1
Onchocerca volvulus 0.0343 0.0481 1
Toxoplasma gondii kringle domain-containing protein 0.0284 0.0325 0.5
Brugia malayi Protein kinase domain containing protein 0.0168 0.0021 0.0436
Echinococcus granulosus tissue type plasminogen activator 0.0284 0.0325 1
Brugia malayi Trypsin family protein 0.0343 0.0481 1
Entamoeba histolytica fatty acid elongase, putative 0.0513 0.093 0.5
Onchocerca volvulus 0.0284 0.0325 0.6772
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3952 1 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0284 0.0325 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.3952 1 0.5
Brugia malayi Stress-activated protein kinase jnk-1 0.0232 0.0187 0.3898
Trypanosoma cruzi hypothetical protein, conserved 0.0284 0.0325 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0513 0.093 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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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