Detailed information for compound 998907

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 195.602 | Formula: C9H6ClNO2
  • H donors: 2 H acceptors: 2 LogP: 1.82 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c2cccc(c2cc1O)Cl
  • InChi: 1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
  • InChiKey: ZSDKFSDQDDGDRA-UHFFFAOYSA-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
Rattus norvegicus D-amino-acid oxidase Starlite/ChEMBL References
Bos taurus D-aspartate oxidase Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens D-amino-acid oxidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans D-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Schistosoma japonicum ko:K00272 D-aspartate oxidase [EC1.4.3.1], putative Get druggable targets OG5_127583 All targets in OG5_127583
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Mycobacterium ulcerans D-amino acid oxidase Aao Get druggable targets OG5_127583 All targets in OG5_127583
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO Get druggable targets OG5_127583 All targets in OG5_127583
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans putative d-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127583 All targets in OG5_127583
Schistosoma mansoni d-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao Get druggable targets OG5_127583 All targets in OG5_127583
Candida albicans D-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans putative d-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans D-amino acid oxidase Aao D-amino-acid oxidase 347 aa 378 aa 24.6 %
Candida albicans similar to putative d-amino acid oxidase D-amino-acid oxidase   346 aa 388 aa 22.2 %
Mycobacterium ulcerans D-amino acid oxidase Aao D-amino-acid oxidase   346 aa 382 aa 24.1 %
Onchocerca volvulus Unconventional prefoldin RPB5 interactor 1 homolog D-amino-acid oxidase   346 aa 350 aa 31.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0071 0.1026
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0049 0.0693 0.0693
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0536 0.9154 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0049 0.0693 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0693 0.0693
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0071 0.1026
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0049 0.0693 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0049 0.0693 0.0693
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0584 1 1
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0049 0.0693 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0692 0.0692
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0049 0.0693 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0621 0.0621
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0621 0.8955
Brugia malayi cDNA sequence BC016226 0.0049 0.0693 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0621 0.8955
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0049 0.0693 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0049 0.0693 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0049 0.0693 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0049 0.0693 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.057 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0049 0.0693 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0519 0.0519
Onchocerca volvulus Putative fad oxidoreductase 0.0049 0.0693 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.057 1
Schistosoma mansoni fad oxidoreductase 0.0049 0.0693 0.0693
Brugia malayi RE18450p 0.0049 0.0693 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0071 0.0071
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0049 0.0693 0.5
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0049 0.0693 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0049 0.0693 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0049 0.0693 0.5
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0049 0.0693 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0049 0.0693 1
Schistosoma mansoni fad oxidoreductase 0.0049 0.0693 0.0693
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0049 0.0693 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0049 0.0693 1
Schistosoma mansoni d-amino acid oxidase 0.0584 1 1
Toxoplasma gondii hypothetical protein 0.0049 0.0693 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0049 0.0693 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0049 0.0693 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0584 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0692 0.0692
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0049 0.0693 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0049 0.0693 0.5
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0049 0.0693 0.5
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0049 0.0693 1
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0071 0.0071
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0071 0.1026
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0071 0.0071
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0049 0.0693 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0049 0.0693 0.5
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0049 0.0693 0.5
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0071 0.1026
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0049 0.0693 0.5
Schistosoma mansoni NAD dehydrogenase 0.0049 0.0693 0.0693
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0049 0.0693 0.0693
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0049 0.0693 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0693 0.0693
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0621 0.8955
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0071 0.1026
Leishmania major hypothetical protein, conserved 0.0049 0.0693 0.5
Leishmania major hypothetical protein, conserved 0.0049 0.0693 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0693 0.0693

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 44 ml/min.kg Plasma clearance in Swiss mouse plasma at 1 mg/kg, iv ChEMBL. 21880399
Cmax (ADMET) = 11.7 ng/ml Cmax in Swiss mouse brain at 10 mg/kg, po ChEMBL. 21880399
F (ADMET) = 0.65 % Oral bioavailability (0 to last) in Swiss mouse plasma at 10 mg/kg ChEMBL. 21880399
IC50 (binding) > 5 Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay ChEMBL. 21880399
IC50 (binding) > 5 Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique ChEMBL. 21880399
IC50 (binding) = 4 nM Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay ChEMBL. 19438227
IC50 (binding) = 9 nM Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescence assay ChEMBL. 21880399
IC50 (binding) = 40 nM Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay ChEMBL. 19438227
IC50 (binding) = 206000 nM Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay ChEMBL. 19438227
Kd (binding) = 2.5 nM Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis ChEMBL. 21880399
Kd (binding) = 7 nM Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay ChEMBL. 21880399
T1/2 (binding) > 2 hr Binding affinity to human recombinant DAAO assessed as drug-enzyme complex half life ChEMBL. 21880399
Tmax (ADMET) = 0.25 hr Tmax in Swiss mouse brain at 10 mg/kg, po ChEMBL. 21880399
Vd (ADMET) = 0.3 L/Kg Volume of distribution in Swiss mouse plasma at 1 mg/kg, iv ChEMBL. 21880399

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

2 literature references were collected for this gene.

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