Detailed information for compound 1771590

Basic information

Technical information
  • TDR Targets ID: 1771590
  • Name: 3-(4-methoxyphenyl)-1-[4-[[4-[(4-methoxypheny l)carbamoylamino]phenyl]methyl]phenyl]urea
  • MW: 496.557 | Formula: C29H28N4O4
  • H donors: 4 H acceptors: 2 LogP: 4.91 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1ccc(cc1)OC
  • InChi: 1S/C29H28N4O4/c1-36-26-15-11-24(12-16-26)32-28(34)30-22-7-3-20(4-8-22)19-21-5-9-23(10-6-21)31-29(35)33-25-13-17-27(37-2)18-14-25/h3-18H,19H2,1-2H3,(H2,30,32,34)(H2,31,33,35)
  • InChiKey: CWVAJRBJXXPQFH-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(4-methoxyphenyl)-1-[4-[[4-[[[(4-methoxyphenyl)amino]-oxomethyl]amino]phenyl]methyl]phenyl]urea
  • 3-(4-methoxyphenyl)-1-[4-[4-[(4-methoxyphenyl)carbamoylamino]benzyl]phenyl]urea
  • ST5184094
  • SR-01000632953-1
  • ZINC00639646
  • Oprea1_478254

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin-like modifier activating enzyme 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis molybdopterin biosynthesis moeb protein, putative Get druggable targets OG5_127838 All targets in OG5_127838
Plasmodium yoelii related to ubiquitin-activating enzyme homolog UBA2-related Get druggable targets OG5_127838 All targets in OG5_127838
Leishmania mexicana ubiquitin-activating enzyme-like protein Get druggable targets OG5_127838 All targets in OG5_127838
Trypanosoma congolense ubiquitin-activating enzyme E1, putative Get druggable targets OG5_127838 All targets in OG5_127838
Plasmodium vivax SUMO-activating enzyme subunit 2, putative Get druggable targets OG5_127838 All targets in OG5_127838
Echinococcus granulosus sumo-activating enzyme subunit 2 Get druggable targets OG5_127838 All targets in OG5_127838
Schistosoma mansoni ubiquitin-activating enzyme E1b Get druggable targets OG5_127838 All targets in OG5_127838
Brugia malayi ThiF family protein Get druggable targets OG5_127838 All targets in OG5_127838
Trypanosoma cruzi ubiquitin-activating enzyme, putative Get druggable targets OG5_127838 All targets in OG5_127838
Babesia bovis ubiquitin-activating enzyme, putative Get druggable targets OG5_127838 All targets in OG5_127838
Leishmania donovani ubiquitin-activating enzyme-like protein Get druggable targets OG5_127838 All targets in OG5_127838
Cryptosporidium hominis SUMO-1 activating enzyme subunit 2 Get druggable targets OG5_127838 All targets in OG5_127838
Candida albicans similar to Uba1 (Ub-activating enzyme) Get druggable targets OG5_127838 All targets in OG5_127838
Echinococcus multilocularis SUMO activating enzyme subunit 2 Get druggable targets OG5_127838 All targets in OG5_127838
Candida albicans similar to Uba1 (Ub-activating enzyme) Get druggable targets OG5_127838 All targets in OG5_127838
Giardia lamblia Ubiquitin-activating enzyme E1 1 Get druggable targets OG5_127838 All targets in OG5_127838
Plasmodium knowlesi SUMO-activating enzyme subunit 2, putative Get druggable targets OG5_127838 All targets in OG5_127838
Toxoplasma gondii ThiF family protein Get druggable targets OG5_127838 All targets in OG5_127838
Leishmania infantum ubiquitin-activating enzyme-like protein Get druggable targets OG5_127838 All targets in OG5_127838
Neospora caninum AFR138Wp, related Get druggable targets OG5_127838 All targets in OG5_127838
Plasmodium berghei SUMO-activating enzyme subunit 2, putative Get druggable targets OG5_127838 All targets in OG5_127838
Leishmania braziliensis ubiquitin-activating enzyme-like protein Get druggable targets OG5_127838 All targets in OG5_127838
Theileria parva ubiquitin-protein ligase, putative Get druggable targets OG5_127838 All targets in OG5_127838
Plasmodium falciparum SUMO-activating enzyme subunit 2 Get druggable targets OG5_127838 All targets in OG5_127838
Loa Loa (eye worm) ThiF family protein Get druggable targets OG5_127838 All targets in OG5_127838
Schistosoma japonicum ko:K10685 ubiquitin-like 1-activating enzyme E1 B, putative Get druggable targets OG5_127838 All targets in OG5_127838
Entamoeba histolytica ubiquitin-activating enzyme, putative Get druggable targets OG5_127838 All targets in OG5_127838
Trypanosoma cruzi ubiquitin-activating enzyme-like protein Get druggable targets OG5_127838 All targets in OG5_127838
Trypanosoma brucei gambiense ubiquitin-activating enzyme e1, putative Get druggable targets OG5_127838 All targets in OG5_127838
Leishmania major ubiquitin-activating enzyme-like protein Get druggable targets OG5_127838 All targets in OG5_127838
Trypanosoma cruzi ubiquitin-activating enzyme, putative Get druggable targets OG5_127838 All targets in OG5_127838
Cryptosporidium parvum SUMO-1 activating enzyme subunit 2, putative Get druggable targets OG5_127838 All targets in OG5_127838
Trypanosoma brucei ubiquitin-activating enzyme E1, putative Get druggable targets OG5_127838 All targets in OG5_127838

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
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0035 0.0265 0.5
Plasmodium vivax SUMO-activating enzyme subunit 2, putative 0.0035 0.0265 0.5
Toxoplasma gondii ThiF family protein 0.0035 0.0265 0.5
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0774 1 1
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0015 0 0.5
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0774 1 1
Trypanosoma cruzi ubiquitin-activating enzyme, putative 0.0033 0.0242 0.9115
Leishmania major ubiquitin-activating enzyme-like protein 0.0035 0.0265 0.5
Brugia malayi Serine/threonine-protein kinase SULU 0.0774 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0774 1 1
Plasmodium falciparum SUMO-activating enzyme subunit 2 0.0035 0.0265 0.5
Giardia lamblia Ubiquitin-activating enzyme E1 1 0.0015 0 0.5
Trichomonas vaginalis molybdopterin biosynthesis moeb protein, putative 0.0015 0 0.5
Trypanosoma cruzi ubiquitin-activating enzyme, putative 0.0035 0.0265 1
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0774 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.7 uM Inhibition of SUMO E1 (unknown origin) assessed as SUMO E1-SUMO thioester bond formation ChEMBL. 23920437
permeability (ADMET) = 353 nm/s Permeability across human Caco2 cells ChEMBL. 23920437

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

1 literature reference was collected for this gene.

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