Detailed information for compound 1319036

Basic information

Technical information
  • TDR Targets ID: 1319036
  • Name: 3-[(5-chloro-2-methoxyphenyl)methyl]-1,3-diaz aspiro[4.6]undecane-2,4-dione
  • MW: 336.813 | Formula: C17H21ClN2O3
  • H donors: 1 H acceptors: 2 LogP: 3.37 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1CN1C(=O)NC2(C1=O)CCCCCC2)Cl
  • InChi: 1S/C17H21ClN2O3/c1-23-14-7-6-13(18)10-12(14)11-20-15(21)17(19-16(20)22)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,22)
  • InChiKey: NTHNNQHXEXSDKP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(5-chloro-2-methoxy-phenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
  • 3-(5-chloro-2-methoxy-benzyl)-1,3-diazaspiro[4.6]undecane-2,4-quinone
  • ZINC07131753
  • T5541919

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0084 0.0303 0.0303
Loa Loa (eye worm) hypothetical protein 0.0084 0.0303 0.0303
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0084 0.0303 1
Toxoplasma gondii diacylglycerol kinase, putative 0.0084 0.0303 1
Loa Loa (eye worm) ceramide kinase 0.0084 0.0303 0.0303
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0084 0.0303 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.017 0.017
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0084 0.0303 0.0303
Echinococcus multilocularis sphingosine kinase 1 0.2148 1 1
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0084 0.0303 0.5
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0084 0.0303 0.5
Brugia malayi Eye-specific diacylglycerol kinase 0.0084 0.0303 1
Leishmania major hypothetical protein, conserved 0.0084 0.0303 1
Trichomonas vaginalis bmru protein, putative 0.0084 0.0303 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0084 0.0303 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0084 0.0303 0.5
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0084 0.0303 0.0303
Trichomonas vaginalis sphingosine kinase, putative 0.0084 0.0303 0.5
Loa Loa (eye worm) hypothetical protein 0.2148 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.017 0.017
Trypanosoma brucei Sphingosine kinase 0.0084 0.0303 1
Trichomonas vaginalis sphingosine kinase, putative 0.0084 0.0303 0.5
Leishmania major sphingosine kinase A, B, putative 0.0084 0.0303 1
Echinococcus multilocularis Diacylglycerol kinase theta 0.0084 0.0303 0.0303
Trypanosoma cruzi hypothetical protein, conserved 0.0084 0.0303 1
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0084 0.0303 0.0303
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0084 0.0303 0.0303
Trichomonas vaginalis diacylglycerol kinase, putative 0.0084 0.0303 0.5
Brugia malayi diacylglycerol kinase 0.0084 0.0303 1
Brugia malayi hypothetical protein 0.0084 0.0303 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.017 0.5598
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0303 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.017 0.017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.017 0.017
Onchocerca volvulus Ceramide kinase 1 homolog 0.0084 0.0303 0.5
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0084 0.0303 1
Mycobacterium tuberculosis Diacylglycerol kinase 0.0084 0.0303 0.0303
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0084 0.0303 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0084 0.0303 1
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0084 0.0303 0.0303
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0084 0.0303 1
Trypanosoma brucei hypothetical protein, conserved 0.0084 0.0303 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.017 0.017
Echinococcus granulosus ceramide kinase 0.0084 0.0303 0.0303
Leishmania major diacylglycerol kinase, putative 0.0084 0.0303 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.017 0.017
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0084 0.0303 1
Trichomonas vaginalis bmru protein, putative 0.0084 0.0303 0.5
Leishmania major diacylglycerol kinase-like protein 0.0084 0.0303 1
Plasmodium vivax diacylglycerol kinase, putative 0.0084 0.0303 1
Mycobacterium ulcerans hypothetical protein 0.2148 1 1
Trypanosoma brucei diacylglycerol kinase, putative 0.0084 0.0303 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0084 0.0303 1
Brugia malayi diacylglycerol kinase 0.0084 0.0303 1
Echinococcus granulosus Diacylglycerol kinase zeta 0.0084 0.0303 0.0303
Schistosoma mansoni hypothetical protein 0.0084 0.0303 0.0303
Entamoeba histolytica hypothetical protein, conserved 0.2148 1 1
Leishmania major hypothetical protein, conserved 0.0084 0.0303 1
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0084 0.0303 0.0303
Trypanosoma cruzi Sphingosine kinase 0.0084 0.0303 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0084 0.0303 1
Schistosoma mansoni diacylglycerol kinase theta 0.0084 0.0303 0.0303
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.017 0.017
Mycobacterium tuberculosis Conserved protein 0.2148 1 1
Echinococcus granulosus Diacylglycerol kinase theta 0.0084 0.0303 0.0303
Brugia malayi Diacylglycerol kinase protein 2 0.0084 0.0303 1
Trypanosoma cruzi Sphingosine kinase 0.0084 0.0303 1
Onchocerca volvulus 0.0084 0.0303 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0303 0.0303
Trypanosoma cruzi diacylglycerol kinase, putative 0.0084 0.0303 1
Echinococcus multilocularis ceramide kinase 0.0084 0.0303 0.0303
Schistosoma mansoni sphingoid long chain base kinase 0.2148 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.017 0.017
Schistosoma mansoni diacylglycerol kinase theta 0.0084 0.0303 0.0303
Schistosoma mansoni sphingosine kinase A B 0.2148 1 1
Loa Loa (eye worm) diacylglycerol kinase 2 0.0084 0.0303 0.0303
Trypanosoma cruzi diacylglycerol kinase, putative 0.0084 0.0303 1
Brugia malayi Ceramide kinase 0.0084 0.0303 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.2 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 21.3313 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) 29.0929 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) 79.4328 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
Plasmodium falciparum 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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