Detailed information for compound 832546

Basic information

Technical information
  • TDR Targets ID: 832546
  • Name: 6-methyl-N-[(4-methylphenyl)methyl]-4-oxochro mene-2-carboxamide
  • MW: 307.343 | Formula: C19H17NO3
  • H donors: 1 H acceptors: 2 LogP: 3.25 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)CNC(=O)c1cc(=O)c2c(o1)ccc(c2)C
  • InChi: 1S/C19H17NO3/c1-12-3-6-14(7-4-12)11-20-19(22)18-10-16(21)15-9-13(2)5-8-17(15)23-18/h3-10H,11H2,1-2H3,(H,20,22)
  • InChiKey: KCGPNRZXEHHGMX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-methyl-N-[(4-methylphenyl)methyl]-4-oxo-chromene-2-carboxamide
  • 6-methyl-N-[(4-methylphenyl)methyl]-4-oxo-2-chromenecarboxamide
  • 4-keto-6-methyl-N-(4-methylbenzyl)chromene-2-carboxamide
  • D103-0058
  • NCGC00115727-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
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
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 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
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania major 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
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma brucei mitochondrial DNA polymerase beta 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
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Mycobacterium ulcerans hypothetical protein 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
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma congolense 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
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 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
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
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0116 0.0116
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.0116 0.0116
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1145 0.9411 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2016 0.1975
Toxoplasma gondii cell division protein CDC48AP 0.0723 0.5406 0.0000097958
Giardia lamblia AAA family ATPase 0.0723 0.5406 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0116 0.0116
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1145 0.9411 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.2016 0.1975
Loa Loa (eye worm) vesicle-fusing ATPase 0.0708 0.5269 1
Echinococcus multilocularis geminin 0.0205 0.0498 0.0498
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1145 0.9411 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0498 0.0498
Brugia malayi vesicle-fusing ATPase 0.0708 0.5269 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.2016 0.1975
Toxoplasma gondii cell division protein CDC48CY 0.1207 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2016 0.1975
Brugia malayi valosin containing protein 0.0708 0.5269 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0499 0.329 0.329
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.1207 1 0.5
Echinococcus granulosus geminin 0.0205 0.0498 0.0498
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0499 0.3291 0.3291
Trypanosoma brucei Valosin-containing protein 0.1145 0.9411 1
Loa Loa (eye worm) hypothetical protein 0.0708 0.5269 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.1207 1 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0723 0.5406 1
Schistosoma mansoni hypothetical protein 0.0205 0.0498 0.0498
Mycobacterium ulcerans ATPase 0.0723 0.5406 1
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1145 0.9411 1
Trypanosoma cruzi Valosin-containing protein, putative 0.1145 0.9411 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1207 1 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1145 0.9411 0.9411
Entamoeba histolytica cdc48-like protein, putative 0.1145 0.9411 0.5
Trichomonas vaginalis spermatogenesis associated factor, putative 0.1207 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0355 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5929 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 (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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