Detailed information for compound 874917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.346 | Formula: C18H17N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N=Nc1c(O)n(c2c1cccc2)Cc1ccccc1
  • InChi: 1S/C18H17N3O3/c1-2-24-18(23)20-19-16-14-10-6-7-11-15(14)21(17(16)22)12-13-8-4-3-5-9-13/h3-11,22H,2,12H2,1H3
  • InChiKey: ARZPOSGSZYWULA-UHFFFAOYSA-N  

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 aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 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
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative 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 mansoni 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
Neospora caninum hypothetical protein 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 tuberculosis Probable aldehyde dehydrogenase 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], 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
Schistosoma mansoni 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
Schistosoma japonicum Retinal dehydrogenase 1, 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Candida albicans 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

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.004 0.3546 0.3546
Plasmodium falciparum proteasome subunit beta type-2, putative 0.004 0.3546 0.3546
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0065 0.7224 0.7224
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8407 0.8407
Brugia malayi proteasome subunit beta type 1 0.0065 0.7224 0.7224
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.8407 0.8407
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0065 0.7224 0.7224
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.004 0.3546 0.3546
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8407 0.8407
Trypanosoma brucei proteasome beta 6 subunit 0.0065 0.7224 0.7224
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0084 1 1
Trypanosoma brucei proteasome subunit beta type-2, putative 0.004 0.3546 0.3546
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.004 0.3546 0.3546
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.206 0.206
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.004 0.3546 0.3546
Plasmodium falciparum proteasome subunit beta type-5 0.0084 1 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0065 0.7224 0.7224
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0065 0.7224 0.7224
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0084 1 1
Mycobacterium ulcerans proteasome PrcB 0.0084 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0065 0.7224 0.7224
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0084 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.206 0.206
Trypanosoma cruzi 20S proteasome subunit 0.004 0.3546 0.3546
Giardia lamblia Proteasome subunit beta type 1 0.0065 0.7224 0.7224
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.206 0.206
Plasmodium vivax proteasome subunit beta type-5, putative 0.0084 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0084 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0084 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.8407 0.8407
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0065 0.7224 0.7224
Giardia lamblia Proteasome subunit beta type 2 0.004 0.3546 0.3546
Loa Loa (eye worm) proteasome subunit beta type 2 0.004 0.3546 0.3546
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8407 0.8407
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.8407 0.8407
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0084 1 1
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.004 0.3546 0.3546
Onchocerca volvulus Notchless protein homolog 0.0017 0 0.5
Toxoplasma gondii proteasome subunit beta type 2, putative 0.004 0.3546 0.3546
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0065 0.7224 0.7224
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0017 0 0.5
Echinococcus granulosus proteasome prosome macropain subunit beta 0.004 0.3546 0.3546
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.206 0.206
Brugia malayi proteasome subunit beta type 2 0.004 0.3546 0.3546
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0065 0.7224 0.7224
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0065 0.7224 0.7224
Brugia malayi hypothetical protein 0.003 0.206 0.206
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0065 0.7224 0.7224
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8407 0.8407
Leishmania major proteasome beta 5 subunit, putative 0.0084 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0084 1 1
Echinococcus granulosus proteasome prosome macropain 0.0084 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0084 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.206 0.206
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.206 0.206
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.004 0.3546 0.3546
Loa Loa (eye worm) proteasome subunit beta type 1 0.0065 0.7224 0.7224
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.8407 0.8407
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0084 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.206 0.206
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0084 1 1
Leishmania major hypothetical protein, conserved 0.003 0.206 0.206
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0084 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8407 0.8407
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.004 0.3546 0.3546
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.8407 0.8407
Echinococcus multilocularis proteasome (prosome, macropain) 0.0084 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.206 0.206
Brugia malayi hypothetical protein 0.002 0.0463 0.0463
Plasmodium vivax proteasome subunit beta type-2, putative 0.004 0.3546 0.3546
Plasmodium vivax proteasome subunit beta type-1, putative 0.0065 0.7224 0.7224
Leishmania major proteasome beta 2 subunit, putative 0.004 0.3546 0.3546

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 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) = 14.1254 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: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae 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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