Detailed information for compound 183243

Basic information

Technical information
  • TDR Targets ID: 183243
  • Name: 4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3- carbonitrile
  • MW: 323.321 | Formula: C18H14FN3O2
  • H donors: 1 H acceptors: 2 LogP: 4.04 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cnc2c(c1Nc1cccc(c1)F)cc(c(c2)OC)OC
  • InChi: 1S/C18H14FN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)
  • InChiKey: OLNMDVMEJYNZBA-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-(3-fluoroanilino)-6,7-dimethoxy-quinoline-3-carbonitrile
  • 4-(3-fluoroanilino)-6,7-dimethoxy-3-quinolinecarbonitrile
  • 4-[(3-fluorophenyl)amino]-6,7-dimethoxy-quinoline-3-carbonitrile
  • 4-[(3-fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
  • 4-[(3-fluorophenyl)amino]-6,7-dimethoxy-3-quinolinecarbonitrile
  • 6,7-dialkoxyquinoline-3-carbonitrile deriv. 12

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens epidermal growth factor receptor References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597

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
Mycobacterium tuberculosis Conserved protein 0.0306 0.7815 0.5
Echinococcus multilocularis sphingosine kinase 1 0.0306 0.7815 0.7815
Echinococcus multilocularis insulin receptor 0.0115 0.0145 0.0145
Loa Loa (eye worm) TK/EGFR protein kinase 0.036 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0194 0.3299 0.32
Echinococcus granulosus epidermal growth factor receptor 0.0194 0.3299 0.32
Schistosoma mansoni tyrosine kinase 0.0194 0.3299 0.32
Schistosoma mansoni tyrosine kinase 0.0194 0.3299 0.32
Echinococcus multilocularis epidermal growth factor receptor 0.0194 0.3299 0.3299
Echinococcus multilocularis epidermal growth factor receptor 0.036 1 1
Echinococcus granulosus sphingosine kinase 1 0.0306 0.7815 0.7782
Echinococcus granulosus epidermal growth factor receptor 0.036 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0306 0.7815 0.5
Loa Loa (eye worm) hypothetical protein 0.0306 0.7815 0.7782
Schistosoma mansoni sphingoid long chain base kinase 0.0306 0.7815 0.7782
Schistosoma mansoni tyrosine kinase 0.036 1 1
Mycobacterium ulcerans hypothetical protein 0.0306 0.7815 0.5
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0115 0.0145 0.0145
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Schistosoma mansoni sphingosine kinase A B 0.0306 0.7815 0.7782
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.13 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA ChEMBL. 17689836
IC50 (binding) = 0.74 uM Concentration needed to inhibit the autophosphorylation of the cytoplasmic domain of Epidermal growth factor receptor using DELFIA/time-resolved fluorometry. ChEMBL. 10966743
IC50 (binding) = 0.74 uM Concentration needed to inhibit the autophosphorylation of the cytoplasmic domain of Epidermal growth factor receptor using DELFIA/time-resolved fluorometry. ChEMBL. 10966743
IC50 (functional) = 3.07 uM Concentration needed to inhibit 50% growth of the human A431 (epidermoid carcinoma) cell lines ChEMBL. 10966743
IC50 (functional) = 3.07 uM Concentration needed to inhibit 50% growth of the human A431 (epidermoid carcinoma) cell lines ChEMBL. 10966743
IC50 (functional) = 8.29 uM Concentration needed to inhibit 50% growth of human SKBr3 (breast carcinoma) cell lines ChEMBL. 10966743
IC50 (functional) = 8.29 uM Concentration needed to inhibit 50% growth of human SKBr3 (breast carcinoma) cell lines ChEMBL. 10966743
IC50 (functional) = 13.52 uM Concentration needed to inhibit 50% growth of human SW620 (colon carcinoma) cell lines ChEMBL. 10966743
IC50 (functional) = 13.52 uM Concentration needed to inhibit 50% growth of human SW620 (colon carcinoma) cell lines ChEMBL. 10966743

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10966743

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.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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