Detailed information for compound 1877045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.216 | Formula: C14H19BrN2O3
  • H donors: 2 H acceptors: 2 LogP: 3.39 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC(=O)N/N=C/c1cc(Br)c(c(c1)OC)O
  • InChi: 1S/C14H19BrN2O3/c1-3-4-5-6-13(18)17-16-9-10-7-11(15)14(19)12(8-10)20-2/h7-9,19H,3-6H2,1-2H3,(H,17,18)/b16-9+
  • InChiKey: NPMUVQSLTXRFKY-CXUHLZMHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens growth factor, augmenter of liver regeneration Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Neospora caninum hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum Retinal dehydrogenase 1, 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
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Theileria parva hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor 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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium knowlesi FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
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
Brugia malayi Augmenter of liver regeneration Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma mansoni 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
Leishmania donovani ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase 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
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) hepatopoietin HPO2 Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum FAD-linked sulfhydryl oxidase ALR, putative Get druggable targets OG5_127535 All targets in OG5_127535
Babesia bovis human hepatopoietin-like protein, putative Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium berghei FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 0.4781 0.5
Brugia malayi Augmenter of liver regeneration 0.0041 0.4781 0.6088
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.112 0.1426
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.112 0.112
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 0.4781 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.112 0.112
Schistosoma mansoni hypothetical protein 0.0019 0.112 0.112
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.112 0.1426
Echinococcus granulosus GPCR family 2 0.0019 0.112 0.112
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.4736 0.6031
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 0.4781 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.7853 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.112 0.112
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.112 0.112
Loa Loa (eye worm) hypothetical protein 0.0041 0.4736 0.6031
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.7853 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.4736 0.4736
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 1 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.112 0.112
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.7853 1
Schistosoma mansoni hypothetical protein 0.0019 0.112 0.112
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0041 0.4781 0.4781
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 0.4781 0.5
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 0.4781 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.112 0.1426
Loa Loa (eye worm) hepatopoietin HPO2 0.0041 0.4781 0.6088
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0041 0.4781 0.4781
Loa Loa (eye worm) hypothetical protein 0.006 0.7853 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.112 0.112
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.112 0.112
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.112 0.1426
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 0.4781 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 0.098 uM PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] ChEMBL. No reference
Potency (functional) = 0.8913 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) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae ChEMBL23
Homo sapiens ChEMBL23

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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