Detailed information for compound 1536796

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 302.164 | Formula: C12H16BrNO3
  • H donors: 3 H acceptors: 3 LogP: 1.54 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(C(C(N1CCCc2c1cccc2)O)O)Br
  • InChi: 1S/C12H16BrNO3/c13-11(16)10(15)12(17)14-7-3-5-8-4-1-2-6-9(8)14/h1-2,4,6,10-12,15-17H,3,5,7H2
  • InChiKey: GRLYEYUNMMNAKQ-UHFFFAOYSA-N  


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
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0008 0.0041 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0023 0.0293 0.0226
Loa Loa (eye worm) thioredoxin reductase 0.001 0.0069 0.0978
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0026 0.0337 0.0046
Onchocerca volvulus 0.0008 0.0041 0.0481
Onchocerca volvulus 0.005 0.0771 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0026 0.0337 0.0271
Brugia malayi glutathione reductase 0.001 0.0069 0.0978
Mycobacterium ulcerans aldehyde dehydrogenase 0.0013 0.0118 0.0078
Chlamydia trachomatis cysteine--tRNA ligase 0.0008 0.0041 0.5
Trichomonas vaginalis set domain proteins, putative 0.005 0.0771 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0013 0.0118 0.005
Echinococcus granulosus histone lysine methyltransferase setb 0.0006 0.0004 0.0344
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0008 0.0041 0.0823
Mycobacterium tuberculosis Probable dehydrogenase 0.0023 0.0293 0.0226
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.0581 1 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0008 0.0041 0.0823
Plasmodium falciparum thioredoxin reductase 0.001 0.0069 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0023 0.0293 0.0226
Mycobacterium ulcerans aldehyde dehydrogenase 0.0013 0.0118 0.0078
Schistosoma mansoni aldehyde dehydrogenase 0.0013 0.0118 0.2552
Mycobacterium ulcerans aldehyde dehydrogenase 0.0013 0.0118 0.0078
Plasmodium falciparum glutathione reductase 0.001 0.0069 1
Echinococcus granulosus cysteinyl tRNA synthetase 0.0008 0.0041 0.3458
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0044 0.0664 1
Echinococcus granulosus thioredoxin glutathione reductase 0.001 0.0069 0.5797
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0013 0.0118 1
Plasmodium vivax glutathione reductase, putative 0.001 0.0069 1
Plasmodium vivax cysteine--tRNA ligase, putative 0.0008 0.0041 0.571
Brugia malayi Pre-SET motif family protein 0.0044 0.0664 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0023 0.0293 0.0226
Loa Loa (eye worm) glutathione reductase 0.001 0.0069 0.0978
Echinococcus multilocularis thioredoxin glutathione reductase 0.001 0.0069 0.5647
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0026 0.0337 0.0271
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0013 0.0118 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0013 0.0118 1
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0008 0.0041 0.0558
Mycobacterium tuberculosis Probable reductase 0.0023 0.0293 0.0226
Brugia malayi Thioredoxin reductase 0.001 0.0069 0.0978
Toxoplasma gondii aldehyde dehydrogenase 0.0013 0.0118 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0581 1 1
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0008 0.0041 0.0558
Giardia lamblia Cysteinyl-tRNA synthetase 0.0008 0.0041 0.5
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0008 0.0041 0.3225
Treponema pallidum cysteinyl-tRNA synthetase 0.0008 0.0041 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0041 0.0558
Plasmodium vivax thioredoxin reductase, putative 0.001 0.0069 1
Leishmania major trypanothione reductase 0.001 0.0069 0.3576
Schistosoma mansoni aldehyde dehydrogenase 0.0013 0.0118 0.2552
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase 0.0008 0.0041 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0026 0.0337 0.0271
Echinococcus granulosus leucyl tRNA synthetase 0.0008 0.0041 0.3458
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0008 0.0041 0.3225
Trypanosoma brucei trypanothione reductase 0.001 0.0069 1
Trypanosoma cruzi trypanothione reductase, putative 0.001 0.0069 1
Toxoplasma gondii thioredoxin reductase 0.001 0.0069 0.5647
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0023 0.0293 0.0226

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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