Detailed information for compound 1329533

Basic information

Technical information
  • TDR Targets ID: 1329533
  • Name: 3'-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]spiro[ 2,3-dihydro-1H-naphthalene-4,5'-imidazolidine ]-2',4'-dione
  • MW: 394.42 | Formula: C22H22N2O5
  • H donors: 1 H acceptors: 3 LogP: 2.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)C(=O)CN1C(=O)NC2(C1=O)CCCc1c2cccc1
  • InChi: 1S/C22H22N2O5/c1-28-18-10-9-15(12-19(18)29-2)17(25)13-24-20(26)22(23-21(24)27)11-5-7-14-6-3-4-8-16(14)22/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,23,27)
  • InChiKey: NSCXCGGIFVCCCT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-(3,4-dimethoxyphenyl)-2-oxo-ethyl]spiro[imidazolidine-5,1'-tetralin]-2,4-dione
  • 3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]spiro[imidazolidine-5,1'-tetralin]-2,4-dione
  • 3-[2-(3,4-dimethoxyphenyl)-2-keto-ethyl]spiro[imidazolidine-5,1'-tetralin]-2,4-quinone
  • 3'-[2-(3,4-dimethoxyphenyl)-2-oxo-ethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
  • MLS001066146
  • MLS000057515
  • SMR000064220

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0072 0.0072
Echinococcus granulosus mitogen activated protein kinase 3 0.0063 0.0225 0.0225
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0297 0.0297
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0132 0.0073
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.1999 0.8342
Trichomonas vaginalis CMGC family protein kinase 0.0184 0.3639 1
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.2396 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0132 0.0362
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.2396 1
Loa Loa (eye worm) CDC7 protein kinase 0.0184 0.3639 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0297 0.0297
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0063 0.0225 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0063 0.0225 1
Mycobacterium tuberculosis Probable reductase 0.0126 0.1999 0.8342
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0063 0.0225 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.4871 0.4871
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.1999 0.8342
Echinococcus multilocularis mitogen activated protein kinase 0.0063 0.0225 0.0225
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0297 0.0297
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0072 0.0197
Plasmodium vivax glutathione reductase, putative 0.0055 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0063 0.0225 1
Trichomonas vaginalis CMGC family protein kinase 0.0184 0.3639 1
Brugia malayi MAP kinase sur-1 0.0063 0.0225 0.0618
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0063 0.0225 0.0618
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0297 0.0297
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.2396 1
Onchocerca volvulus 0.006 0.0132 0.0169
Onchocerca volvulus 0.0184 0.3639 1
Echinococcus granulosus CDC7 cell division cycle 7 0.0184 0.3639 0.3639
Plasmodium vivax thioredoxin reductase, putative 0.0055 0 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.4871 0.4871
Echinococcus multilocularis CDC7 cell division cycle 7 0.0184 0.3639 0.3639
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0072 0.0072
Schistosoma mansoni hypothetical protein 0.035 0.836 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0063 0.0225 0.0225
Loa Loa (eye worm) hypothetical protein 0.0058 0.0072 0.0197
Trichomonas vaginalis CMGC family protein kinase 0.0184 0.3639 1
Onchocerca volvulus 0.0184 0.3639 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0297 0.0273
Loa Loa (eye worm) MBCTL1 0.0066 0.0297 0.0817
Brugia malayi mbt repeat family protein 0.0058 0.0072 0.0197
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0225 0.0185
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0297 0.0817
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.1999 0.8342
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.1999 0.8342
Loa Loa (eye worm) hypothetical protein 0.0066 0.0297 0.0817
Trypanosoma brucei protein kinase, putative 0.0063 0.0225 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0063 0.0225 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0072 0.0072
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0063 0.0225 1
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0072 0.0072
Echinococcus granulosus mitogen activated protein kinase 0.0063 0.0225 0.0225
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.2396 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.1999 0.8342
Schistosoma mansoni serine/threonine protein kinase 0.0184 0.3639 0.4304
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0063 0.0225 1
Brugia malayi mbt repeat family protein 0.0058 0.0072 0.0197
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0063 0.0225 1
Plasmodium falciparum glutathione reductase 0.0055 0 0.5
Plasmodium falciparum thioredoxin reductase 0.0055 0 0.5
Giardia lamblia Kinase, CDC7 0.0184 0.3639 1
Brugia malayi Protein kinase domain containing protein 0.0184 0.3639 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 1.3115 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 (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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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