Detailed information for compound 1413721

Basic information

Technical information
  • TDR Targets ID: 1413721
  • Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyph enyl)-1-[(4-oxo-1H-quinazolin-2-yl)methyl]ure a
  • MW: 458.466 | Formula: C25H22N4O5
  • H donors: 2 H acceptors: 4 LogP: 3.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)N(Cc1nc(O)c2c(n1)cccc2)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C25H22N4O5/c1-32-20-9-5-4-8-19(20)27-25(31)29(13-16-10-11-21-22(12-16)34-15-33-21)14-23-26-18-7-3-2-6-17(18)24(30)28-23/h2-12H,13-15H2,1H3,(H,27,31)(H,26,28,30)
  • InChiKey: HGKBGSQZYFZUJE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-keto-1H-quinazolin-2-yl)methyl]-3-(2-methoxyphenyl)urea
  • ASN 05813143
  • Oprea1_445894
  • MLS000880421
  • ZINC01360014
  • 1-Benzo[1,3]dioxol-5-ylmethyl-3-(2-methoxy-phenyl)-1-(4-oxo-3,4-dihydro-quinazolin-2-ylmethyl)-urea
  • MLS000073971
  • SMR000005576

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
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
Plasmodium vivax hexokinase, putative 0.0164 0.1565 0.5
Brugia malayi carbohydrate phosphorylase 0.0337 0.336 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0411 0.1225
Loa Loa (eye worm) hypothetical protein 0.0112 0.1027 0.3057
Leishmania major hexokinase, putative 0.0164 0.1565 0.5
Trypanosoma brucei hexokinase 0.0164 0.1565 0.5
Echinococcus multilocularis hexokinase 0.0164 0.1565 0.1565
Echinococcus granulosus hexokinase type 2 0.0164 0.1565 0.4657
Echinococcus granulosus Glycosyl transferase family 35 0.0337 0.336 1
Loa Loa (eye worm) hexokinase 0.0164 0.1565 0.4657
Trichomonas vaginalis glycogen phosphorylase, putative 0.0337 0.336 0.5
Schistosoma mansoni glycogen phosphorylase 0.0337 0.336 1
Schistosoma mansoni glycogen phosphorylase 0.0337 0.336 1
Echinococcus granulosus hexokinase 0.0164 0.1565 0.4657
Chlamydia trachomatis glycogen phosphorylase 0.0337 0.336 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0337 0.336 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0337 0.336 1
Brugia malayi hexokinase type II 0.0052 0.0411 0.1225
Entamoeba histolytica hexokinase 2 0.0164 0.1565 0.0929
Loa Loa (eye worm) glycogen phosphorylase 0.0337 0.336 1
Entamoeba histolytica hexokinase 1 0.0164 0.1565 0.0929
Echinococcus multilocularis hexokinase 0.0164 0.1565 0.1565
Echinococcus granulosus glycogen phosphorylase 0.0337 0.336 1
Brugia malayi hexokinase 0.0164 0.1565 0.4657
Loa Loa (eye worm) hexokinase type II 0.0164 0.1565 0.4657
Onchocerca volvulus Glycogen phosphorylase homolog 0.0337 0.336 1
Echinococcus multilocularis hexokinase type 2 0.0164 0.1565 0.1565
Toxoplasma gondii hexokinase 0.0164 0.1565 0.5
Onchocerca volvulus 0.0164 0.1565 0.4657
Loa Loa (eye worm) hypothetical protein 0.0052 0.0411 0.1225
Trypanosoma brucei hexokinase 0.0164 0.1565 0.5
Onchocerca volvulus Hexokinase homolog 0.0103 0.0935 0.2782
Schistosoma mansoni hexokinase 0.0164 0.1565 0.4657
Loa Loa (eye worm) hexokinase 0.0164 0.1565 0.4657
Brugia malayi Hexokinase family protein 0.0103 0.0935 0.2782
Trichomonas vaginalis glycogen phosphorylase, putative 0.0337 0.336 0.5
Leishmania major hexokinase, putative 0.0164 0.1565 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0337 0.336 0.336
Loa Loa (eye worm) hexokinase 0.0103 0.0935 0.2782
Trypanosoma cruzi hexokinase, putative 0.0164 0.1565 0.5
Brugia malayi Hexokinase family protein 0.0164 0.1565 0.4657
Trypanosoma cruzi hexokinase, putative 0.0164 0.1565 0.5
Onchocerca volvulus 0.0103 0.0935 0.2782
Trypanosoma brucei hexokinase, putative 0.0164 0.1565 0.5
Echinococcus granulosus glycogen phosphorylase 0.0337 0.336 1
Onchocerca volvulus 0.0164 0.1565 0.4657
Plasmodium falciparum hexokinase 0.0164 0.1565 0.5
Brugia malayi Hexokinase family protein 0.0051 0.0397 0.1182
Echinococcus multilocularis Glycosyl transferase, family 35 0.0337 0.336 0.336
Onchocerca volvulus 0.0164 0.1565 0.4657
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0146 0.1381 0.5
Brugia malayi follicle stimulating hormone receptor 0.028 0.2766 0.8233
Echinococcus multilocularis hexokinase 0.0164 0.1565 0.1565
Echinococcus granulosus hexokinase 0.0164 0.1565 0.4657
Giardia lamblia Glycogen phosphorylase 0.0337 0.336 0.5
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0146 0.1381 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.2766 0.8233
Echinococcus granulosus hexokinase 0.0164 0.1565 0.4657
Schistosoma mansoni glycogen phosphorylase 0.0146 0.1381 0.411
Treponema pallidum hexokinase (hxk) 0.0164 0.1565 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0337 0.336 0.336
Loa Loa (eye worm) hexokinase 0.0051 0.0397 0.1182

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8526 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.