Detailed information for compound 353961

Basic information

Technical information
  • TDR Targets ID: 353961
  • Name: N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-y l]-5-morpholin-4-ylpent-2-ynamide
  • MW: 453.897 | Formula: C23H21ClFN5O2
  • H donors: 2 H acceptors: 3 LogP: 3.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)F)C#CCCN1CCOCC1
  • InChi: 1S/C23H21ClFN5O2/c24-19-14-17(4-6-20(19)25)29-23-18-13-16(5-7-21(18)26-15-27-23)28-22(31)3-1-2-8-30-9-11-32-12-10-30/h4-7,13-15H,2,8-12H2,(H,28,31)(H,26,27,29)
  • InChiKey: OETCDAITXCDXIB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-(3-chloro-4-fluoro-anilino)quinazolin-6-yl]-5-morpholino-pent-2-ynamide
  • N-[4-(3-chloro-4-fluoroanilino)-6-quinazolinyl]-5-morpholino-2-pentynamide
  • N-[4-[(3-chloro-4-fluoro-phenyl)amino]quinazolin-6-yl]-5-morpholin-4-yl-pent-2-ynamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens erb-b2 receptor tyrosine kinase 4 Starlite/ChEMBL References
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,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 IPR000494,EGF receptor, L domain,domain-containing 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
Echinococcus granulosus melanoma receptor tyrosine protein kinase 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 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
Brugia malayi Furin-like cysteine rich region family protein 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 mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
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
Loa Loa (eye worm) TK/EGFR protein 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
Echinococcus granulosus epidermal growth factor receptor 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 japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, 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 multilocularis 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 expressed protein 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 Probable zinc metalloprotease Zmp1 0.0624 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0461 0.6468 0.6393
Echinococcus granulosus epidermal growth factor receptor 0.029 0.2761 0.2605
Schistosoma mansoni tyrosine kinase 0.029 0.2761 0.2761
Echinococcus multilocularis epidermal growth factor receptor 0.054 0.8179 0.8162
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0624 1 1
Loa Loa (eye worm) hypothetical protein 0.0472 0.6704 0.6633
Loa Loa (eye worm) hypothetical protein 0.0472 0.6704 0.6633
Schistosoma mansoni tyrosine kinase 0.0173 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0461 0.6468 0.6393
Schistosoma mansoni neprilysin-2 (M13 family) 0.0315 0.3296 0.3296
Loa Loa (eye worm) hypothetical protein 0.0472 0.6704 0.6633
Schistosoma mansoni tyrosine kinase 0.0287 0.2694 0.2694
Toxoplasma gondii peptidase family M13 protein 0.0624 1 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0173 0.0211 0.0118
Loa Loa (eye worm) TK/EGFR protein kinase 0.054 0.8179 0.814
Echinococcus multilocularis insulin receptor 0.0173 0.0211 0.0118
Onchocerca volvulus 0.0309 0.3172 0.5
Schistosoma mansoni tyrosine kinase 0.0173 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0472 0.6704 0.6633
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0624 1 1
Mycobacterium ulcerans zinc metalloprotease 0.0624 1 0.5
Schistosoma mansoni tyrosine kinase 0.054 0.8179 0.8179
Loa Loa (eye worm) peptidase family M13 containing protein 0.0461 0.6468 0.6393
Echinococcus multilocularis endothelin converting enzyme 1 0.0624 1 1
Loa Loa (eye worm) hypothetical protein 0.0461 0.6468 0.6393
Loa Loa (eye worm) hypothetical protein 0.0461 0.6468 0.6393
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0315 0.3296 0.3296
Loa Loa (eye worm) hypothetical protein 0.0624 1 1
Schistosoma mansoni tyrosine kinase 0.029 0.2761 0.2761
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.029 0.2761 0.2605
Loa Loa (eye worm) hypothetical protein 0.0309 0.3172 0.3026
Schistosoma mansoni tyrosine kinase 0.0287 0.2694 0.2694
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0315 0.3296 0.3296
Brugia malayi Furin-like cysteine rich region family protein 0.054 0.8179 0.814
Loa Loa (eye worm) hypothetical protein 0.0624 1 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0461 0.6468 0.6393
Schistosoma mansoni tyrosine kinase 0.0287 0.2694 0.2694
Echinococcus granulosus epidermal growth factor receptor 0.054 0.8179 0.814
Loa Loa (eye worm) hypothetical protein 0.0472 0.6704 0.6633
Mycobacterium leprae probable zinc metalloprotease 0.0624 1 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0315 0.3296 0.3296
Loa Loa (eye worm) hypothetical protein 0.0624 1 1
Echinococcus granulosus endothelin converting enzyme 1 0.0624 1 1
Loa Loa (eye worm) hypothetical protein 0.0472 0.6704 0.6633
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0315 0.3296 0.3296
Echinococcus multilocularis epidermal growth factor receptor 0.029 0.2761 0.2692

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.7 nM Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA ChEMBL. 16480284
IC50 (binding) = 1.7 nM Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA ChEMBL. 16480284
IC50 (binding) = 2.3 nM Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA ChEMBL. 16480284
IC50 (binding) = 2.3 nM Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA ChEMBL. 16480284
IC50 (binding) = 4.3 nM Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA ChEMBL. 16480284
IC50 (binding) = 4.3 nM Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA ChEMBL. 16480284
IC50 (functional) = 7.6 nM Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells ChEMBL. 16480284
IC50 (functional) = 7.6 nM Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells ChEMBL. 16480284
IC50 (functional) = 12 nM Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells ChEMBL. 16480284
IC50 (functional) = 12 nM Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells ChEMBL. 16480284

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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