Detailed information for compound 1414823

Basic information

Technical information
  • TDR Targets ID: 1414823
  • Name: N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethy lphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pent anamide
  • MW: 504.02 | Formula: C29H30ClN3O3
  • H donors: 1 H acceptors: 3 LogP: 5.12 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCc1ccccc1Cl)CCCCn1c(=O)c2ccccc2n(c1=O)Cc1cc(C)ccc1C
  • InChi: 1S/C29H30ClN3O3/c1-20-14-15-21(2)23(17-20)19-33-26-12-6-4-10-24(26)28(35)32(29(33)36)16-8-7-13-27(34)31-18-22-9-3-5-11-25(22)30/h3-6,9-12,14-15,17H,7-8,13,16,18-19H2,1-2H3,(H,31,34)
  • InChiKey: XZJPAEYOEUYLEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxo-quinazolin-3-yl]pentanamide
  • N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]pentanamide
  • N-(2-chlorobenzyl)-5-[1-(2,5-dimethylbenzyl)-2,4-diketo-quinazolin-3-yl]valeramide
  • NCGC00106416-01
  • C260-2091

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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
Brugia malayi Histone deacetylase family protein 0.0334 0.9749 1
Giardia lamblia Histone deacetylase 0.0312 0.9002 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0312 0.9002 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.8276 0.9194
Trypanosoma brucei histone deacetylase 2 0.0147 0.3459 0.3548
Trypanosoma brucei monoglyceride lipase, putative 0.029 0.8276 0.8489
Echinococcus granulosus histone deacetylase 6 0.0334 0.9749 0.9749
Trichomonas vaginalis histone deacetylase, putative 0.0312 0.9002 1
Echinococcus multilocularis histone deacetylase 6 0.0342 1 1
Mycobacterium tuberculosis Possible lysophospholipase 0.029 0.8276 1
Trypanosoma cruzi monoglyceride lipase, putative 0.029 0.8276 0.8489
Trypanosoma brucei histone deacetylase 1 0.0312 0.9002 0.9233
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7854 0.9491
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.8276 0.9194
Trypanosoma cruzi histone deacetylase 1, putative 0.0312 0.9002 0.9233
Schistosoma mansoni histone deacetylase 0.0312 0.9002 0.9002
Trichomonas vaginalis histone deacetylase, putative 0.0312 0.9002 1
Echinococcus multilocularis histone deacetylase 6 0.0334 0.9749 0.9749
Echinococcus multilocularis histone deacetylase 3 0.0312 0.9002 0.9002
Trypanosoma cruzi histone deacetylase, putative 0.0147 0.3459 0.3548
Plasmodium falciparum histone deacetylase 2 0.0334 0.9749 1
Trypanosoma cruzi histone deacetylase, putative 0.0334 0.9749 1
Trypanosoma cruzi histone deacetylase, putative 0.0147 0.3459 0.3548
Schistosoma mansoni histone deacetylase 1 2 3 0.0147 0.3459 0.3459
Toxoplasma gondii histone deacetylase HDAC4 0.0147 0.3459 0.3548
Trichomonas vaginalis valacyclovir hydrolase, putative 0.029 0.8276 0.9194
Leishmania major histone deacetylase, putative 0.0334 0.9749 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8132 0.9034
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6968 0.7147
Entamoeba histolytica histone deacetylase, putative 0.0312 0.9002 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0312 0.9002 1
Trypanosoma cruzi histone deacetylase, putative 0.0334 0.9749 1
Schistosoma mansoni histone deacetylase hda2 0.0147 0.3459 0.3459
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0108 0.2153 0.2153
Onchocerca volvulus 0.0286 0.8132 1
Plasmodium vivax histone deacetylase, putative 0.0147 0.3459 0.3548
Loa Loa (eye worm) hypothetical protein 0.0147 0.3459 0.3548
Leishmania major histone deacetylase, putative 0.0334 0.9749 1
Loa Loa (eye worm) histone deacetylase 11 0.0147 0.3459 0.3548
Leishmania major histone deacetylase, putative 0.0312 0.9002 0.9233
Plasmodium vivax histone deacetylase 2, putative 0.0334 0.9749 1
Plasmodium vivax histone deacetylase 1, putative 0.0312 0.9002 0.9233
Plasmodium falciparum histone deacetylase, putative 0.0334 0.9749 1
Loa Loa (eye worm) hypothetical protein 0.0195 0.5084 0.5214
Echinococcus multilocularis histone deacetylase 6 0.0334 0.9749 0.9749
Echinococcus multilocularis histone deacetylase 1 0.0312 0.9002 0.9002
Brugia malayi histone deacetylase 11 0.0147 0.3459 0.3548
Toxoplasma gondii histone deacetylase HDAC2 0.0312 0.9002 0.9233
Loa Loa (eye worm) hypothetical protein 0.0108 0.2153 0.2209
Loa Loa (eye worm) histone deacetylase 0.0334 0.9749 1
Brugia malayi Histone deacetylase family protein 0.0334 0.9749 1
Plasmodium falciparum histone deacetylase 1 0.0312 0.9002 0.4924
Echinococcus granulosus fatty acid amide hydrolase 1 0.0108 0.2153 0.2153
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0108 0.2153 0.2153
Trichomonas vaginalis histone deacetylase, putative 0.0312 0.9002 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0312 0.9002 0.9233
Loa Loa (eye worm) hypothetical protein 0.0312 0.9002 0.9233
Trypanosoma brucei histone deacetylase 4 0.0334 0.9749 1
Loa Loa (eye worm) histone deacetylase 1 0.0312 0.9002 0.9233
Leishmania major monoglyceride lipase, putative 0.029 0.8276 0.8489
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0312 0.9002 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.8276 0.9194
Plasmodium vivax PST-A protein 0.029 0.8276 0.8489
Echinococcus multilocularis histone deacetylase 8 0.0147 0.3459 0.3459
Loa Loa (eye worm) hypothetical protein 0.0188 0.4833 0.4957
Toxoplasma gondii histone deacetylase HDAC1 0.0334 0.9749 1
Echinococcus granulosus histone deacetylase 1 0.0312 0.9002 0.9002
Echinococcus granulosus histone deacetylase 6 0.0334 0.9749 0.9749
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.029 0.8276 1
Brugia malayi Histone deacetylase 1 0.0312 0.9002 0.9233
Loa Loa (eye worm) histone deacetylase 7A 0.0334 0.9749 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0108 0.2153 0.2153
Trypanosoma brucei histone deacetylase 3 0.0334 0.9749 1
Echinococcus granulosus histone deacetylase 3 0.0312 0.9002 0.9002
Trypanosoma brucei histone deacetylase, putative 0.0334 0.9749 1
Schistosoma mansoni histone deacetylase 4 5 0.0334 0.9749 0.9749
Brugia malayi histone deacetylase 3 (HD3) 0.0312 0.9002 0.9233
Toxoplasma gondii histone deacetylase HDAC3 0.0312 0.9002 0.9233
Echinococcus granulosus histone deacetylase 7 0.0334 0.9749 0.9749
Echinococcus multilocularis histone deacetylase 7 0.0334 0.9749 0.9749
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.8276 0.9194
Schistosoma mansoni amidase 0.0108 0.2153 0.2153
Loa Loa (eye worm) histone deacetylase 3 0.0312 0.9002 0.9233
Onchocerca volvulus Histone deacetylase 10 homolog 0.0147 0.3459 0.4253
Toxoplasma gondii histone deacetylase HDAC5 0.0147 0.3459 0.3548
Brugia malayi histone deacetylase 1 (HD1) 0.0312 0.9002 0.9233
Schistosoma mansoni histone deacetylase hda2 0.0342 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.029 0.8276 0.8489
Mycobacterium ulcerans hypothetical protein 0.029 0.8276 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.8276 0.9194
Schistosoma mansoni histone deacetylase 0.0312 0.9002 0.9002
Trichomonas vaginalis histone deacetylase, putative 0.0312 0.9002 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0312 0.9002 1
Trichomonas vaginalis conserved hypothetical protein 0.029 0.8276 0.9194
Trichomonas vaginalis conserved hypothetical protein 0.029 0.8276 0.9194
Trypanosoma cruzi histone deacetylase, putative 0.0334 0.9749 1
Schistosoma mansoni histone deacetylase 4 5 0.0334 0.9749 0.9749
Leishmania major histone deacetylase, putative 0.0312 0.9002 0.9233
Brugia malayi amidase 0.0108 0.2153 0.2209
Echinococcus multilocularis histone deacetylase 0.0334 0.9749 0.9749
Echinococcus granulosus histone deacetylase 0.0334 0.9749 0.9749
Brugia malayi Pre-SET motif family protein 0.0251 0.6968 0.7147
Plasmodium vivax histone deacetylase, putative 0.0334 0.9749 1
Mycobacterium ulcerans lysophospholipase 0.029 0.8276 1
Echinococcus granulosus histone deacetylase 8 0.0147 0.3459 0.3459
Trichomonas vaginalis histone deacetylase, putative 0.0312 0.9002 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0108 0.2153 0.2153

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3548 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) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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