Detailed information for compound 328319

Basic information

Technical information
  • TDR Targets ID: 328319
  • Name: N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anil ino]pyrimidin-4-yl]amino]phenyl]-2-phenylacet amide
  • MW: 501.6 | Formula: C27H27N5O3S
  • H donors: 2 H acceptors: 5 LogP: 4.04 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)N(c1ccnc(n1)Nc1cccc(c1)CS(=O)(=O)C)C
  • InChi: 1S/C27H27N5O3S/c1-32(24-13-11-22(12-14-24)29-26(33)18-20-7-4-3-5-8-20)25-15-16-28-27(31-25)30-23-10-6-9-21(17-23)19-36(2,34)35/h3-17H,18-19H2,1-2H3,(H,29,33)(H,28,30,31)
  • InChiKey: XGJGNIZVSIGIJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-2-phenyl-acetamide
  • N-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]-4-pyrimidinyl]amino]phenyl]-2-phenylacetamide
  • N-[4-[methyl-[2-[[3-(methylsulfonylmethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-phenyl-ethanamide
  • N-[4-[[2-[3-(mesylmethyl)anilino]pyrimidin-4-yl]-methyl-amino]phenyl]-2-phenyl-acetamide
  • N-[4-[methyl-[2-[[3-(methylsulfonylmethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
  • N-[4-[methyl-[2-[[3-(methylsulfonylmethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-phenyl-acetamide
  • N-[4-[methyl-[2-[[3-(methylsulfonylmethyl)phenyl]amino]-4-pyrimidinyl]amino]phenyl]-2-phenylacetamide
  • N-[4-[[2-[[3-(mesylmethyl)phenyl]amino]pyrimidin-4-yl]-methyl-amino]phenyl]-2-phenyl-acetamide
  • urea isostere 11

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase 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
Schistosoma mansoni vesicular amine transporter 0.0011 0.0016 0.0052
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.0762 1
Echinococcus granulosus roundabout 2 0.0018 0.0044 0.0092
Echinococcus granulosus neuroglian 0.0014 0.0029 0.0041
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0032 0.0052
Echinococcus multilocularis Squalene phytoene synthase 0.0718 0.3094 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0044 0.0092
Loa Loa (eye worm) hypothetical protein 0.0718 0.3094 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0016 0.0052
Echinococcus multilocularis neuroglian 0.0014 0.0029 0.0041
Trypanosoma cruzi squalene synthase, putative 0.2305 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0016 0.0052
Schistosoma mansoni nephrin 0.0014 0.0029 0.0092
Echinococcus granulosus twitchin 0.0014 0.0029 0.0041
Trypanosoma brucei squalene synthase, putative 0.2305 1 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.0762 0.2423
Schistosoma mansoni cell adhesion molecule 0.0015 0.0032 0.0103
Trypanosoma cruzi squalene synthase, putative 0.2305 1 1
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0718 0.3094 1
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0718 0.3094 0.5
Mycobacterium ulcerans phytoene synthase, CrtB 0.0718 0.3094 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0032 0.0052
Loa Loa (eye worm) hypothetical protein 0.0018 0.0044 0.0092
Echinococcus multilocularis roundabout 2 0.0018 0.0044 0.0092
Echinococcus granulosus Squalene phytoene synthase 0.0718 0.3094 1
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.0709 0.0071
Schistosoma mansoni hypothetical protein 0.0718 0.3094 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 49 nM Inhibitory concentration against human umbilical vein endothelial cells (HUVECs) induced by VEGF ChEMBL. 15990302
IC50 (functional) = 49 nM Inhibitory concentration against human umbilical vein endothelial cells (HUVECs) induced by VEGF ChEMBL. 15990302
IC50 (binding) = 176 nM Inhibitory concentration against human VEGFR2 kinase ChEMBL. 15990302
IC50 (binding) = 176 nM Inhibitory concentration against human VEGFR2 kinase ChEMBL. 15990302

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15990302

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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