Detailed information for compound 1280568

Basic information

Technical information
  • TDR Targets ID: 1280568
  • Name: [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene )propyl] 2-[(3,5-dimethoxybenzoyl)amino]aceta te
  • MW: 452.5 | Formula: C25H28N2O6
  • H donors: 1 H acceptors: 3 LogP: 3.62 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)cc(c1)C(=O)NCC(=O)OCC(=O)/C=C\1/N(C)c2c(C1(C)C)cccc2
  • InChi: 1S/C25H28N2O6/c1-25(2)20-8-6-7-9-21(20)27(3)22(25)12-17(28)15-33-23(29)14-26-24(30)16-10-18(31-4)13-19(11-16)32-5/h6-13H,14-15H2,1-5H3,(H,26,30)/b22-12+
  • InChiKey: WBDHAEWVSWJVAF-WSDLNYQXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(3E)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
  • 2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]acetic acid [(3E)-2-oxo-3-(1,3,3-trimethyl-2-indolinylidene)propyl] ester
  • 2-[(3,5-dimethoxybenzoyl)amino]acetic acid [(3E)-2-keto-3-(1,3,3-trimethylindolin-2-ylidene)propyl] ester
  • [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3,5-dimethoxyphenyl)carbonylamino]ethanoate
  • T5282034
  • MLS001003398
  • SMR000344877

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi isocitrate dehydrogenase 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase 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
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Neospora caninum Isocitrate dehydrogenase-like protein, related 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. 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
Trypanosoma brucei isocitrate dehydrogenase, 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
Trypanosoma congolense isocitrate dehydrogenase, putative 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
Neospora caninum hypothetical protein 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
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
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
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
Trypanosoma congolense isocitrate dehydrogenase, putative 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis 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
Echinococcus multilocularis NADP dependent 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
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase 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
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei aminopeptidase, putative 0.0024 0.022 0.0698
Loa Loa (eye worm) TATA binding protein associated factor 0.0024 0.022 0.0248
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0224 0.9742 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0224 0.9742 0.5
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0044 0.1173 0.3719
Echinococcus granulosus aminopeptidase N 0.0229 1 1
Loa Loa (eye worm) aminopeptidase N 0.0067 0.2302 0.2595
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0085 0.3155 1
Trypanosoma cruzi aminopeptidase, putative 0.0067 0.2302 0.7297
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0224 0.9742 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.6789 0.7653
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.022 0.022
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.2302 0.2302
Plasmodium vivax peptide deformylase, putative 0.0224 0.9742 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.2302 0.2302
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0067 0.2302 0.7297
Echinococcus granulosus leukotriene A 4 hydrolase 0.0024 0.022 0.022
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0067 0.2302 0.7297
Onchocerca volvulus 0.0229 1 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0067 0.2302 0.2187
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0067 0.2302 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0067 0.2302 1
Trypanosoma cruzi aminopeptidase, putative 0.0024 0.022 0.0698
Loa Loa (eye worm) hypothetical protein 0.0024 0.022 0.0248
Brugia malayi hypothetical protein 0.0067 0.2302 0.2302
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0024 0.022 0.0957
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0067 0.2302 0.7297
Brugia malayi TATA binding protein associated factor 0.0024 0.022 0.022
Leishmania major polypeptide deformylase-like protein, putative 0.0085 0.3155 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0024 0.022 0.0957
Trypanosoma cruzi Peptide deformylase 2, putative 0.0085 0.3155 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0067 0.2302 0.2302
Toxoplasma gondii hypothetical protein 0.0224 0.9742 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1173 0.1323
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0067 0.2302 1
Chlamydia trachomatis peptide deformylase 0.0224 0.9742 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0085 0.3155 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0044 0.1173 0.1173
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0024 0.022 0.0698
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0044 0.1173 0.5097
Trypanosoma cruzi Aminopeptidase M1, putative 0.0067 0.2302 0.7297
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0067 0.2302 0.2302
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0024 0.022 0.0226
Treponema pallidum polypeptide deformylase (def) 0.0224 0.9742 0.5
Toxoplasma gondii aminopeptidase N, putative 0.0024 0.022 0.0226
Loa Loa (eye worm) hypothetical protein 0.0024 0.022 0.0248
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0067 0.2302 0.7297
Brugia malayi Peptidase family M1 containing protein 0.0024 0.022 0.022
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0024 0.022 0.022
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0024 0.022 0.0698
Loa Loa (eye worm) hypothetical protein 0.0205 0.8871 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.2302 0.2302
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0085 0.3155 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0024 0.022 0.0698
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0067 0.2302 0.2302
Mycobacterium ulcerans peptide deformylase 0.0224 0.9742 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0067 0.2302 0.7297
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0024 0.022 0.0698
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0067 0.2302 1
Trypanosoma brucei Polypeptide deformylase 1 0.0085 0.3155 1
Schistosoma mansoni aminopeptidase A (M01 family) 0.0024 0.022 0.0957
Trypanosoma brucei Aminopeptidase M1, putative 0.0067 0.2302 0.7297
Trypanosoma brucei Peptide deformylase 2 0.0085 0.3155 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.2302 0.2302
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0024 0.022 0.0226
Loa Loa (eye worm) hypothetical protein 0.0044 0.1173 0.1323
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0024 0.022 0.0226
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.2302 0.2302
Echinococcus multilocularis aminopeptidase N 0.0229 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.022 0.0248
Toxoplasma gondii aminopeptidase n, putative 0.0024 0.022 0.0226
Onchocerca volvulus 0.0067 0.2302 0.2129
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0024 0.022 0.0248
Toxoplasma gondii aminopeptidase N protein 0.0024 0.022 0.0226
Brugia malayi hypothetical protein 0.0024 0.022 0.022
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0067 0.2302 0.2302
Loa Loa (eye worm) peptidase family M1 containing protein 0.0185 0.7918 0.8926
Entamoeba histolytica aminopeptidase, putative 0.0067 0.2302 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.022 0.022
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0067 0.2302 0.2302
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0024 0.022 0.0698
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0024 0.022 0.0698
Brugia malayi Peptidase family M1 containing protein 0.0067 0.2302 0.2302
Plasmodium falciparum peptide deformylase 0.0224 0.9742 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0024 0.022 0.0226

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.4147 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) 0.6573 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) 16.3601 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) = 17.7828 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 22.3872 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) 22.3872 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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