Detailed information for compound 1238095

Basic information

Technical information
  • TDR Targets ID: 1238095
  • Name: N-[2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl] -2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
  • MW: 409.435 | Formula: C22H23N3O5
  • H donors: 2 H acceptors: 3 LogP: 2.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)OC)NC(=O)CNC(=O)Cn1c(C)cc2c(c1=O)cccc2
  • InChi: 1S/C22H23N3O5/c1-14-10-15-6-4-5-7-17(15)22(28)25(14)13-21(27)23-12-20(26)24-18-9-8-16(29-2)11-19(18)30-3/h4-11H,12-13H2,1-3H3,(H,23,27)(H,24,26)
  • InChiKey: GFDCHLPYIZYVSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[(2,4-dimethoxyphenyl)amino]-2-oxo-ethyl]-2-(3-methyl-1-oxo-2-isoquinolyl)acetamide
  • N-[2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl]-2-(3-methyl-1-oxo-2-isoquinolyl)acetamide
  • N-[2-[(2,4-dimethoxyphenyl)amino]-2-keto-ethyl]-2-(1-keto-3-methyl-2-isoquinolyl)acetamide
  • N-[2-[(2,4-dimethoxyphenyl)amino]-2-oxo-ethyl]-2-(3-methyl-1-oxo-isoquinolin-2-yl)ethanamide
  • C115-0021
  • NCGC00104251-01
  • N~1~-(2,4-dimethoxyphenyl)-N~2~-[(3-methyl-1-oxoisoquinolin-2(1H)-yl)acetyl]glycinamide
  • MLS000729857
  • EU-0088356
  • SMR000308134

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis musashi 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 expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing 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
Schistosoma mansoni lamin 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
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
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein 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 mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0043 0.5
Schistosoma mansoni hypothetical protein 0.0254 0.2872 0.2841
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0359 0.0317
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0043 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0842 1 1
Onchocerca volvulus 0.0254 0.2872 0.2739
Loa Loa (eye worm) hypothetical protein 0.0842 1 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.041 0.0881
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0043 0.0043
Echinococcus multilocularis lamin 0.0033 0.0183 0.0141
Echinococcus multilocularis inhibitor of apoptosis protein 0.0842 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.2872 0.2872
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0359 0.0317
Onchocerca volvulus Deterin homolog 0.0842 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.227 0.2237
Schistosoma mansoni lamin 0.0033 0.0183 0.0141
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.9895 0.9894
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0359 0.0317
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0546 0.1207
Echinococcus multilocularis lamin dm0 0.0033 0.0183 0.0141
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0183 0.0183
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0043 0.0043
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.2118 1
Echinococcus multilocularis geminin 0.0205 0.227 0.2237
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0359 0.0317
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0043 0.5
Brugia malayi Cell death protein 3 precursor 0.0254 0.2872 0.2872
Echinococcus granulosus microtubule associated protein 2 0.0833 0.9895 0.9894
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0043 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0183 0.0141
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0359 0.0317
Brugia malayi intermediate filament protein 0.0033 0.0183 0.0183
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0043 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0183 0.0183
Toxoplasma gondii hypothetical protein 0.0059 0.0502 1
Echinococcus granulosus lamin 0.0033 0.0183 0.0141
Onchocerca volvulus Cell death protein 3 homolog 0.0254 0.2872 0.2739
Echinococcus multilocularis caspase 2 0.0254 0.2872 0.2841
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0043 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0043 0.5
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.041 0.0881
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0842 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4211 1
Echinococcus granulosus lamin dm0 0.0033 0.0183 0.0141
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.9895 0.9894
Echinococcus granulosus apoptotic protease activating factor 1 0.0254 0.2872 0.2841
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1882 0.4411
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0359 0.0359
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.041 0.0881
Loa Loa (eye worm) hypothetical protein 0.0842 1 1
Echinococcus granulosus geminin 0.0205 0.227 0.2237
Brugia malayi hypothetical protein 0.0254 0.2872 0.2872
Schistosoma mansoni hypothetical protein 0.0842 1 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.041 0.0881
Mycobacterium ulcerans hypothetical protein 0.0192 0.2118 1
Echinococcus granulosus intermediate filament protein 0.0033 0.0183 0.0141
Echinococcus multilocularis musashi 0.0033 0.0183 0.0141
Schistosoma mansoni inhibitor of apoptosis protein 0.0842 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1882 0.4411
Schistosoma mansoni hypothetical protein 0.0205 0.227 0.2237
Schistosoma mansoni lamin 0.0033 0.0183 0.0141
Schistosoma mansoni caspase-7 (C14 family) 0.0254 0.2872 0.2841
Onchocerca volvulus 0.0842 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.0254 0.2872 0.2872
Echinococcus granulosus caspase 2 0.0254 0.2872 0.2841
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4211 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0176 0.0176
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0183 0.0183
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0183 0.0183
Echinococcus multilocularis apoptotic protease activating factor 1 0.0254 0.2872 0.2841
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.4211 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0359 0.0317
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1882 0.4411
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0043 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0359 0.0317
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0842 1 1
Echinococcus granulosus inhibitor of apoptosis protein 0.0842 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.4211 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0842 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3323 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) 5.8048 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) = 7.9433 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 37.6505 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 (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (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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