Detailed information for compound 434445

Basic information

Technical information
  • TDR Targets ID: 434445
  • Name: methyl N-[6-[4-[(3-bromophenyl)carbamoylamino ]phenoxy]-1H-benzimidazol-2-yl]carbamate
  • MW: 496.313 | Formula: C22H18BrN5O4
  • H donors: 4 H acceptors: 3 LogP: 4.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)Oc1ccc(cc1)NC(=O)Nc1cccc(c1)Br
  • InChi: 1S/C22H18BrN5O4/c1-31-22(30)28-20-26-18-10-9-17(12-19(18)27-20)32-16-7-5-14(6-8-16)24-21(29)25-15-4-2-3-13(23)11-15/h2-12H,1H3,(H2,24,25,29)(H2,26,27,28,30)
  • InChiKey: MZWXPLVBKPHKNC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[6-[4-[[(3-bromoanilino)-oxomethyl]amino]phenoxy]-1H-benzimidazol-2-yl]carbamic acid methyl ester
  • N-[6-[4-[(3-bromophenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamic acid methyl ester
  • N-[6-[4-[[[(3-bromophenyl)amino]-oxomethyl]amino]phenoxy]-1H-benzimidazol-2-yl]carbamic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TEK tyrosine kinase, endothelial Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
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
Loa Loa (eye worm) hypothetical protein 0.0016 0.0272 0.0272
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0129 0.6843 0.5
Loa Loa (eye worm) hypothetical protein 0.0129 0.6843 0.6843
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0021 0.0031
Loa Loa (eye worm) hypothetical protein 0.0011 0.0021 0.0021
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0184 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0399 0.0399
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0129 0.6843 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0129 0.6843 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.0272 0.0272
Echinococcus granulosus eukaryotic initiation factor 4A 0.0129 0.6843 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0021 0.0021
Echinococcus granulosus Immunoglobulin 0.0011 0.0021 0.0031
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0129 0.6843 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0129 0.6843 1
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.9305 1
Echinococcus granulosus neuroglian 0.0014 0.0187 0.0273
Brugia malayi eukaryotic initiation factor 4A 0.0129 0.6843 0.6843
Treponema pallidum ATP-dependent RNA helicase 0.0129 0.6843 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0272 0.0272
Plasmodium falciparum eukaryotic initiation factor 4A 0.0129 0.6843 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0016 0.0272 0.0272
Echinococcus multilocularis neuroglian 0.0014 0.0187 0.0273
Echinococcus granulosus roundabout 2 0.0022 0.065 0.0949
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0129 0.6843 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0021 0.0031
Onchocerca volvulus 0.0167 0.9006 0.8787
Brugia malayi Fibronectin type III domain containing protein 0.0016 0.0272 0.0272
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0129 0.6843 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0129 0.6843 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0129 0.6843 0.5
Echinococcus granulosus defective proboscis extension response 0.0011 0.0021 0.0031
Plasmodium vivax RNA helicase-1, putative 0.0129 0.6843 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0129 0.6843 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0129 0.6843 0.5
Echinococcus multilocularis Immunoglobulin 0.0011 0.0021 0.0031
Loa Loa (eye worm) hypothetical protein 0.0018 0.0399 0.0399
Echinococcus multilocularis Immunoglobulin 0.0011 0.0021 0.0031
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0129 0.6843 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0129 0.6843 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0129 0.6843 0.5
Schistosoma mansoni nephrin 0.0018 0.0438 0.064
Schistosoma mansoni vesicular amine transporter 0.0011 0.0021 0.0031
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0011 0.0021 0.0031
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0129 0.6843 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0233 0.034
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0129 0.6843 0.5
Echinococcus granulosus twitchin 0.0014 0.0187 0.0273
Schistosoma mansoni cell adhesion molecule 0.0019 0.0484 0.0707
Brugia malayi hypothetical protein 0.0016 0.0272 0.0272
Leishmania major eukaryotic initiation factor 4a, putative 0.0129 0.6843 0.5
Echinococcus multilocularis roundabout 2 0.0022 0.065 0.0949
Loa Loa (eye worm) hypothetical protein 0.0015 0.0233 0.0233

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 nM Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus ChEMBL. 17676829
IC50 (binding) = 1.1 nM Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus ChEMBL. 17676829
IC50 (binding) = 8 nM Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA ChEMBL. 17676829
IC50 (binding) = 8 nM Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA ChEMBL. 17676829
IC50 (binding) = 13 nM Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus ChEMBL. 17676829
IC50 (binding) = 13 nM Inhibition of GST-tagged human recombinant TIE2 expressed in baculovirus ChEMBL. 17676829
Potency (functional) 17.7111 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

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

1 literature reference was collected for this gene.

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