Detailed information for compound 443630

Basic information

Technical information
  • TDR Targets ID: 443630
  • Name: 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-yl ethylamino)methyl]phenyl]quinolin-4-yl]amino] phenol
  • MW: 506.999 | Formula: C28H28ClFN4O2
  • H donors: 3 H acceptors: 2 LogP: 4.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cc(Cl)c(cc1Nc1ccnc2c1ccc(c2)c1cccc(c1)CNCCN1CCOCC1)O
  • InChi: 1S/C28H28ClFN4O2/c29-23-16-24(30)27(17-28(23)35)33-25-6-7-32-26-15-21(4-5-22(25)26)20-3-1-2-19(14-20)18-31-8-9-34-10-12-36-13-11-34/h1-7,14-17,31,35H,8-13,18H2,(H,32,33)
  • InChiKey: KWEPTXFPNVUYJW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholinoethylamino)methyl]phenyl]-4-quinolyl]amino]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
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.022 1 1
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0027 0 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0027 0 0.5
Chlamydia trachomatis methionine aminopeptidase 0.0027 0 0.5
Mycobacterium ulcerans aminopeptidase 0.0027 0 0.5
Mycobacterium tuberculosis Dipeptidase PepE 0.0027 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.022 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.022 1 1
Leishmania major methionine aminopeptidase 2, putative 0.022 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.022 1 1
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0027 0 0.5
Loa Loa (eye worm) initiation factor 2-associated protein 0.022 1 1
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0027 0 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.022 1 1
Mycobacterium ulcerans dipeptidase PepE 0.0027 0 0.5
Treponema pallidum methionine aminopeptidase (map) 0.0027 0 0.5
Mycobacterium ulcerans dipeptidase 0.0027 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.022 1 1
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0027 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0027 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0027 0 0.5
Toxoplasma gondii methionine aminopeptidase 2, putative 0.022 1 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.022 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0027 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0027 0 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.022 1 1
Chlamydia trachomatis aminopeptidase P 0.0027 0 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.022 1 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.022 1 1
Treponema pallidum aminopeptidase P 0.0027 0 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.022 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.022 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.022 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0027 0 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.022 1 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0027 0 0.5
Giardia lamblia Methionine aminopeptidase 0.022 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.022 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 75 nM Inhibition of RET kinase in Sf9 cells ChEMBL. 17884497
IC50 (binding) = 75 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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