Detailed information for compound 443640

Basic information

Technical information
  • TDR Targets ID: 443640
  • Name: 4-methyl-3-[[6-methylsulfonyl-7-[2-(morpholin -4-ylmethyl)-1,3-thiazol-4-yl]quinolin-4-yl]a mino]phenol
  • MW: 510.628 | Formula: C25H26N4O4S2
  • H donors: 2 H acceptors: 5 LogP: 3.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(c(c1)Nc1ccnc2c1cc(c(c2)c1csc(n1)CN1CCOCC1)S(=O)(=O)C)C
  • InChi: 1S/C25H26N4O4S2/c1-16-3-4-17(30)11-21(16)27-20-5-6-26-22-12-19(24(13-18(20)22)35(2,31)32)23-15-34-25(28-23)14-29-7-9-33-10-8-29/h3-6,11-13,15,30H,7-10,14H2,1-2H3,(H,26,27)
  • InChiKey: KNLRJRUFOIDTER-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methyl-3-[[6-methylsulfonyl-7-[2-(morpholinomethyl)thiazol-4-yl]-4-quinolyl]amino]phenol
  • 4-methyl-3-[[6-methylsulfonyl-7-[2-(morpholinomethyl)-4-thiazolyl]-4-quinolyl]amino]phenol
  • 3-[[6-mesyl-7-[2-(morpholinomethyl)thiazol-4-yl]-4-quinolyl]amino]-4-methyl-phenol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ret proto-oncogene Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0081 0.3409 0.32
Loa Loa (eye worm) hypothetical protein 0.0083 0.3552 0.3348
Loa Loa (eye worm) TK/EGFR protein kinase 0.0149 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0083 0.3552 0.5
Schistosoma mansoni tyrosine kinase 0.0081 0.3409 0.32
Brugia malayi hypothetical protein 0.0083 0.3552 0.3348
Entamoeba histolytica nucleoside transporter, putative 0.0083 0.3552 0.5
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0083 0.3552 0.3348
Giardia lamblia Hypothetical protein 0.0083 0.3552 0.5
Brugia malayi Nucleoside transporter family protein 0.0083 0.3552 0.3348
Schistosoma mansoni tyrosine kinase 0.0081 0.3409 0.32
Schistosoma mansoni tyrosine kinase 0.0079 0.3164 0.2947
Echinococcus multilocularis epidermal growth factor receptor 0.0081 0.3409 0.3409
Echinococcus granulosus epidermal growth factor receptor 0.0149 1 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0083 0.3552 0.3552
Echinococcus multilocularis epidermal growth factor receptor 0.0149 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.3552 0.3348
Echinococcus granulosus equilibrative nucleoside transporter 0.0083 0.3552 0.3348
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0083 0.3552 0.5
Echinococcus multilocularis insulin receptor 0.0049 0.0307 0.0307
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0083 0.3552 0.3552
Schistosoma mansoni tyrosine kinase 0.0079 0.3164 0.2947
Schistosoma mansoni tyrosine kinase 0.0079 0.3164 0.2947
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0083 0.3552 0.5
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0083 0.3552 0.5
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0083 0.3552 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0049 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.0083 0.3552 0.3348
Schistosoma mansoni tyrosine kinase 0.0149 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0083 0.3552 0.5
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0068 0.2169 0.2169
Echinococcus granulosus epidermal growth factor receptor 0.0081 0.3409 0.32

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibitory of lyn ChEMBL. 17884497
Activity (binding) Inhibitory of VEGFR2 ChEMBL. 17884497
Activity (binding) Inhibitory of c-SRC ChEMBL. 17884497
Activity (binding) Inhibitory of TIE2 ChEMBL. 17884497
Activity (binding) 0 Inhibitory of c-SRC ChEMBL. 17884497
Activity (binding) 0 Inhibitory of lyn ChEMBL. 17884497
Activity (binding) 0 Inhibitory of VEGFR2 ChEMBL. 17884497
Activity (binding) 0 Inhibitory of TIE2 ChEMBL. 17884497
ED50 (binding) = 45 nM Inhibition of chimeric human EGFR/RET kinase expressed in SK-N-MC cells after 1 hr by western blotting ChEMBL. 17884497
IC50 (binding) = 34 nM Inhibition of RET kinase in Sf9 cells ChEMBL. 17884497
IC50 (binding) = 34 nM Inhibition of RET kinase in Sf9 cells ChEMBL. 17884497

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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