Detailed information for compound 1739631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.853 | Formula: C22H21ClO3
  • H donors: 0 H acceptors: 1 LogP: 5.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)cc(c1)/C=C/1\CCC/C(=C\c2ccc(cc2)Cl)/C1=O
  • InChi: 1S/C22H21ClO3/c1-25-20-12-16(13-21(14-20)26-2)11-18-5-3-4-17(22(18)24)10-15-6-8-19(23)9-7-15/h6-14H,3-5H2,1-2H3/b17-10+,18-11+
  • InChiKey: YTJPZUZXESULTP-ODPUSEOTSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 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
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 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
Loa Loa (eye worm) TK/EGFR protein 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 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
Echinococcus multilocularis 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 Tyrosine-protein kinase transforming protein erbB, 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 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
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 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 multilocularis epidermal growth factor receptor 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
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 IPR000494,EGF receptor, L domain,domain-containing 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
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
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.0321 0.0321
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.0405 0.0405
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.0405 0.039
Loa Loa (eye worm) hypothetical protein 0.016 0.0353 0.0353
Echinococcus multilocularis excitatory amino acid transporter 3 0.3899 1 1
Schistosoma mansoni tyrosine kinase 0.018 0.0405 0.039
Mycobacterium ulcerans putative regulatory protein 0.0035 0.0031 0.5
Echinococcus granulosus neutral amino acid transporter A 0.3899 1 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0015 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.3899 1 1
Schistosoma mansoni tyrosine kinase 0.0058 0.0089 0.0074
Chlamydia trachomatis glutamate symporter 0.3899 1 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.1728 0.4399 0.4391
Echinococcus multilocularis neutral amino acid transporter A 0.3899 1 1
Echinococcus multilocularis insulin receptor 0.0058 0.0089 0.0074
Echinococcus granulosus Excitatory amino acid transporter 0.3899 1 1
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.3899 1 1
Trichomonas vaginalis set domain proteins, putative 0.0231 0.0535 0.5
Treponema pallidum glutamate transporter 0.1728 0.4399 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.0089 0.0089
Echinococcus granulosus epidermal growth factor receptor 0.018 0.0405 0.0393
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0063 0.0048
Echinococcus multilocularis Excitatory amino acid transporter 0.3899 1 1
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0031 0.0031
Onchocerca volvulus 0.0035 0.0031 0.0016
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.3899 1 1
Brugia malayi Protein kinase domain containing protein 0.0058 0.0089 0.0089
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0015 0.0003
Echinococcus multilocularis 0.0056 0.0084 0.0069
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.0405 0.0405
Brugia malayi hypoxia-induced factor 1 0.0148 0.0321 0.0321
Loa Loa (eye worm) excitatory amino acid transporter 0.3899 1 1
Echinococcus granulosus neutral amino acid transporter A 0.3899 1 1
Echinococcus granulosus single minded 2 0.0035 0.0031 0.0019
Echinococcus multilocularis excitatory amino acid transporter 2 0.3899 1 1
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.3899 1 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0089 0.0074
Schistosoma mansoni tyrosine kinase 0.0097 0.019 0.0175
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0031 0.0016
Echinococcus granulosus Excitatory amino acid transporter 0.3899 1 1
Brugia malayi hypothetical protein 0.016 0.0353 0.0353
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.019 0.0178
Echinococcus granulosus excitatory amino acid transporter 2 0.3899 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.0463 0.0463
Echinococcus multilocularis excitatory amino acid transporter 2 0.3899 1 1
Schistosoma mansoni single-minded 0.0048 0.0063 0.0048
Schistosoma mansoni tyrosine kinase 0.0096 0.0187 0.0172
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0015 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0015 0.0015
Echinococcus granulosus excitatory amino acid transporter 2 0.3899 1 1
Brugia malayi Pre-SET motif family protein 0.0203 0.0463 0.0463
Echinococcus multilocularis Excitatory amino acid transporter 0.3899 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.019 0.0175
Schistosoma mansoni tyrosine kinase 0.0097 0.019 0.0175
Schistosoma mansoni tyrosine kinase 0.0058 0.0089 0.0074
Brugia malayi PAS domain containing protein 0.0048 0.0063 0.0063
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1728 0.4399 0.4391
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1728 0.4399 0.4391
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.3899 1 0.5
Brugia malayi Pre-SET motif family protein 0.0029 0.0015 0.0015
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.019 0.0178
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1728 0.4399 0.4391
Echinococcus multilocularis neutral amino acid transporter A 0.3899 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.3899 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.0089 0.0076
Echinococcus granulosus excitatory amino acid transporter 3 0.3899 1 1
Schistosoma mansoni tyrosine kinase 0.0096 0.0187 0.0172
Echinococcus granulosus neutral amino acid transporter 0.3899 1 1
Onchocerca volvulus 0.0231 0.0535 0.0521
Onchocerca volvulus Excitatory amino acid transporter homolog 0.3899 1 1
Echinococcus granulosus insulin receptor 0.0058 0.0089 0.0076
Schistosoma mansoni tyrosine kinase 0.0096 0.0187 0.0172
Echinococcus granulosus sodium:dicarboxylate symporter 0.3899 1 1
Treponema pallidum glutamate/aspartate transporter 0.1728 0.4399 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15320 nM Time-Resolved Fluorescence Assay BINDINGDB. No reference
IC50 (binding) = 15.3 uM Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry ChEMBL. 23245570
IC50 (functional) = 25.48 uM Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 23245570

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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