Detailed information for compound 1457715

Basic information

Technical information
  • TDR Targets ID: 1457715
  • Name: 1-pyridin-3-yl-2-(1,3,3-trimethylindol-2-ylid ene)ethanone
  • MW: 278.348 | Formula: C18H18N2O
  • H donors: 0 H acceptors: 2 LogP: 3.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccnc1)/C=C/1\N(C)c2c(C1(C)C)cccc2
  • InChi: 1S/C18H18N2O/c1-18(2)14-8-4-5-9-15(14)20(3)17(18)11-16(21)13-7-6-10-19-12-13/h4-12H,1-3H3/b17-11-
  • InChiKey: IKLHALRILQBKSP-BOPFTXTBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2Z)-1-pyridin-3-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanone
  • (2Z)-1-(3-pyridyl)-2-(1,3,3-trimethylindolin-2-ylidene)ethanone
  • 1-(3-pyridyl)-2-(1,3,3-trimethylindolin-2-ylidene)ethanone
  • (2Z)-1-(3-pyridyl)-2-(1,3,3-trimethyl-2-indolinylidene)ethanone
  • 1-(3-pyridyl)-2-(1,3,3-trimethyl-2-indolinylidene)ethanone
  • T0504-7999
  • MLS000391860
  • SMR000260893
  • Oprea1_651780

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0204 0.6951 0.9973
Schistosoma mansoni hypothetical protein 0.0033 0.0595 0.0051
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.3064 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.3285 0.3772
Echinococcus multilocularis GPCR, family 2 0.0033 0.0595 0.0051
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0693 0.0202
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0968 0.0632
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0595 0.0051
Schistosoma mansoni hypothetical protein 0.0043 0.0968 0.0632
Schistosoma mansoni tar DNA-binding protein 0.0204 0.6951 0.9973
Echinococcus multilocularis tar DNA binding protein 0.0204 0.6951 0.9973
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0968 0.0632
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0595 0.0051
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0595 0.0051
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0563 0.0646
Brugia malayi intermediate filament protein 0.0033 0.0563 0.0646
Brugia malayi RNA recognition motif domain containing protein 0.0204 0.6951 0.7983
Schistosoma mansoni hypothetical protein 0.0205 0.6969 1
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0595 0.0684
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0693 0.0202
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0204 0.6951 0.7983
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0595 0.0684
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.3064 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0563 0.0646
Plasmodium falciparum ataxin-2 like protein, putative 0.0184 0.6189 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0541 0.0621
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.3285 0.3772
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0595 0.0684
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0693 0.0202
Loa Loa (eye worm) hypothetical protein 0.0033 0.0595 0.0684
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0643 0.0125
Loa Loa (eye worm) hypothetical protein 0.0106 0.3285 0.3772
Loa Loa (eye worm) TAR-binding protein 0.0204 0.6951 0.7983
Brugia malayi hypothetical protein 0.0119 0.3766 0.4325
Echinococcus granulosus geminin 0.0205 0.6969 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0082 0.2418 0.2896
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0968 0.0632
Echinococcus granulosus GPCR family 2 0.0033 0.0595 0.0051
Loa Loa (eye worm) hypothetical protein 0.0184 0.6189 0.7108
Onchocerca volvulus 0.0036 0.0693 0.0137
Schistosoma mansoni tar DNA-binding protein 0.0204 0.6951 0.9973
Leishmania major hypothetical protein, conserved 0.0184 0.6189 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0595 0.0051
Brugia malayi Pre-SET motif family protein 0.0036 0.0693 0.0795
Brugia malayi hypothetical protein 0.0043 0.0968 0.1112
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.204 0.2343
Loa Loa (eye worm) hypothetical protein 0.01 0.3064 0.3518
Schistosoma mansoni tar DNA-binding protein 0.0204 0.6951 0.9973
Echinococcus granulosus tar DNA binding protein 0.0204 0.6951 0.9973
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0595 0.0051
Schistosoma mansoni hypothetical protein 0.0072 0.204 0.2306
Schistosoma mansoni hypothetical protein 0.0082 0.2418 0.2896
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0693 0.0202
Loa Loa (eye worm) RNA binding protein 0.0204 0.6951 0.7983
Schistosoma mansoni hypothetical protein 0.0205 0.6969 1
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0693 0.0202
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8707 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0184 0.6189 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.8707 1
Schistosoma mansoni hypothetical protein 0.0033 0.0595 0.0051
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0563 0.0646
Toxoplasma gondii LsmAD domain-containing protein 0.0184 0.6189 1
Echinococcus multilocularis geminin 0.0205 0.6969 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0082 0.2418 0.2896
Brugia malayi hypothetical protein 0.0184 0.6189 0.7108
Loa Loa (eye worm) hypothetical protein 0.0036 0.0693 0.0795
Plasmodium falciparum ataxin-2 like protein, putative 0.0184 0.6189 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0184 0.6189 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0595 0.0051
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0693 0.0202
Brugia malayi RNA binding protein 0.0204 0.6951 0.7983
Loa Loa (eye worm) hypothetical protein 0.0033 0.0563 0.0646
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0693 0.0202
Loa Loa (eye worm) hypothetical protein 0.0072 0.204 0.2343
Schistosoma mansoni tar DNA-binding protein 0.0204 0.6951 0.9973
Plasmodium vivax ataxin-2 like protein, putative 0.0184 0.6189 1
Trypanosoma brucei PAB1-binding protein , putative 0.0184 0.6189 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.3285 0.3772
Brugia malayi TAR-binding protein 0.0204 0.6951 0.7983

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.2 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 18.526 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) 19.9526 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
Potency (functional) 19.9526 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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