Detailed information for compound 1264485

Basic information

Technical information
  • TDR Targets ID: 1264485
  • Name: ZINC02622091
  • MW: 311.131 | Formula: C12H11BrN2O3
  • H donors: 1 H acceptors: 3 LogP: 0.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Br)CN1C(=O)CCC1=O
  • InChi: 1S/C12H11BrN2O3/c13-8-1-3-9(4-2-8)14-10(16)7-15-11(17)5-6-12(15)18/h1-4H,5-7H2,(H,14,16)
  • InChiKey: AIRNVSMLCFKUHW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000057808
  • SMR000063192
  • Oprea1_159231
  • IFLab1_001953
  • T5226789

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens arachidonate 12-lipoxygenase Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 5, group A, member 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 5, group A, member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis FTZ F1 nuclear receptor protein Get druggable targets OG5_131813 All targets in OG5_131813
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein Get druggable targets OG5_131813 All targets in OG5_131813
Brugia malayi Nuclear hormone receptor family member nhr-25 Get druggable targets OG5_131813 All targets in OG5_131813
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus FTZ F1 nuclear receptor protein Get druggable targets OG5_131813 All targets in OG5_131813
Brugia malayi Nuclear hormone receptor family member nhr-25 Get druggable targets OG5_131813 All targets in OG5_131813
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus FTZ F1 alpha Get druggable targets OG5_149993 All targets in OG5_149993
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K08027 nuclear receptor, subfamily 5, group A, member 2, putative Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus multilocularis FTZ F1 alpha Get druggable targets OG5_131813 All targets in OG5_131813
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131813 All targets in OG5_131813
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131813 All targets in OG5_131813
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein nuclear receptor subfamily 5, group A, member 2 469 aa 431 aa 22.5 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Echinococcus granulosus FTZ F1 nuclear receptor protein nuclear receptor subfamily 5, group A, member 1 461 aa 460 aa 32.6 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 12-lipoxygenase 663 aa 662 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.0291 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0062 0.0062
Echinococcus granulosus sterol O acyltransferase 1 0.0098 0.0291 0.0291
Entamoeba histolytica vacuolar protein sorting 26 0.0098 0.0291 0.5
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0098 0.0291 0.0291
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0098 0.0291 0.0291
Leishmania major glycerol uptake protein, putative 0.0098 0.0291 1
Trichomonas vaginalis transmembrane protein nessy, putative 0.0098 0.0291 0.5
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.1133 1 1
Trichomonas vaginalis porcupine, putative 0.0098 0.0291 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0098 0.0291 0.5
Entamoeba histolytica hypothetical protein 0.0098 0.0291 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0098 0.0291 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 0.0528 0.0245
Echinococcus granulosus o acyltransferase membrane bound domain 0.0098 0.0291 0.0291
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0098 0.0291 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0098 0.0291 0.5
Schistosoma mansoni hypothetical protein 0.0098 0.0291 0.0291
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0098 0.0291 0.0291
Toxoplasma gondii hypothetical protein 0.0098 0.0291 1
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0098 0.0291 0.0291
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0098 0.0291 0.0291
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0098 0.0291 0.0291
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0123 0.0528 0.0528
Echinococcus multilocularis zinc finger protein 0.1036 0.9084 0.9084
Onchocerca volvulus 0.0098 0.0291 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0098 0.0291 0.0291
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 0.0528 0.0245
Entamoeba histolytica hypothetical protein, conserved 0.0098 0.0291 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0123 0.0528 0.0528
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0098 0.0291 0.0291
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0098 0.0291 0.0291
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0062 0.0062
Trypanosoma brucei glycerol uptake protein, putative 0.0098 0.0291 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0062 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0062 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0098 0.0291 1
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0098 0.0291 0.0291
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0062 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0098 0.0291 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0098 0.0291 0.0291
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0098 0.0291 0.5
Schistosoma mansoni zinc finger protein 0.1133 1 1
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0098 0.0291 0.0291
Schistosoma mansoni sterol O-acyltransferase 1 0.0098 0.0291 0.0291
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0098 0.0291 0.0291
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.0291 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0098 0.0291 0.0291
Echinococcus granulosus zinc finger protein 0.1036 0.9084 0.9084
Trypanosoma brucei glycerol uptake protein, putative 0.0098 0.0291 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0098 0.0291 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0098 0.0291 0.0291
Schistosoma mansoni hypothetical protein 0.0099 0.03 0.03
Loa Loa (eye worm) hypothetical protein 0.0123 0.0528 0.0245
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0123 0.0528 0.0528
Leishmania major glycerol uptake protein, putative 0.0098 0.0291 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0062 0.0062
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0098 0.0291 0.0291
Loa Loa (eye worm) MBOAT family protein 0.1133 1 1
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.1133 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1979 1
Leishmania major glycerol uptake protein, putative 0.0098 0.0291 1
Trypanosoma cruzi GUP1, putative 0.0098 0.0291 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0098 0.0291 0.0291
Leishmania major glycerol uptake protein, putative 0.0098 0.0291 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0098 0.0291 0.0291
Leishmania major glycerol uptake protein, putative 0.0098 0.0291 1
Echinococcus granulosus FTZ F1 alpha 0.0489 0.3958 0.3958
Treponema pallidum alginate O-acetylation protein (algI) 0.0098 0.0291 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0098 0.0291 0.5
Leishmania major hypothetical protein, conserved 0.0098 0.0291 1
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0098 0.0291 0.0291
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0098 0.0291 0.0291
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0123 0.0528 0.0528
Trypanosoma cruzi GUP1, putative 0.0098 0.0291 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.0291 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0098 0.0291 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0062 0.0062

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 8.781 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 11.066 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 35.871 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 2.9093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (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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