Detailed information for compound 1368283

Basic information

Technical information
  • TDR Targets ID: 1368283
  • Name: N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)et hyl]-2-(1H-indol-3-yl)-2-oxoacetamide
  • MW: 419.43 | Formula: C23H21N3O5
  • H donors: 3 H acceptors: 4 LogP: 3.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c2c1cc(CCNC(=O)C(=O)c1c[nH]c3c1cccc3)c(n2)O)OC
  • InChi: 1S/C23H21N3O5/c1-30-18-7-8-19(31-2)20-15(18)11-13(22(28)26-20)9-10-24-23(29)21(27)16-12-25-17-6-4-3-5-14(16)17/h3-8,11-12,25H,9-10H2,1-2H3,(H,24,29)(H,26,28)
  • InChiKey: UYUOVVKIXOWLSG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-(1H-indol-3-yl)-2-oxo-acetamide
  • 2-(1H-indol-3-yl)-2-keto-N-[2-(2-keto-5,8-dimethoxy-1H-quinolin-3-yl)ethyl]acetamide
  • N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-(1H-indol-3-yl)-2-oxo-ethanamide
  • MLS000680438
  • SMR000324583
  • ZINC04033746

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum mitochondrial DNA polymerase beta 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 congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
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
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani 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
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.8875 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3466 0.3883 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.8875 1 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.8875 1 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.8875 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0035 0.0035
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.3466 0.3883 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.8875 1 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.0182 0.0182
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0005 0.1522
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.8875 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0062 0.0035 1
Brugia malayi Cytochrome P450 family protein 0.0062 0.0035 0.0035
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3466 0.3883 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.016 0.016
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.8875 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0 0.0055
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0005 0.0005
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0023 0.0023
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.8875 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3466 0.3883 1
Loa Loa (eye worm) CYP4Cod1 0.0031 0 0.0055
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3466 0.3883 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.8875 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3466 0.3883 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0023 0.0023
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0377 0.0377
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.8875 1 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.3466 0.3883 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0023 0.0023
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.8875 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.0377 0.0377
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3466 0.3883 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.016 0.016
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3466 0.3883 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0 0.0055
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.3466 0.3883 0.3883
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.8875 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0377 0.0377
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0023 0.0023
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.8875 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3466 0.3883 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.016 0.016
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3466 0.3883 1
Brugia malayi Zinc finger, C2H2 type family protein 0.3466 0.3883 0.3883
Leishmania major dihydroorotate dehydrogenase 0.8875 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.0377 0.0377

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 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) 31.6228 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 50.1187 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) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): 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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