Detailed information for compound 1565047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.413 | Formula: C18H18N2OS
  • H donors: 0 H acceptors: 2 LogP: 4.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)c1nnc(o1)SCc1ccccc1)C
  • InChi: 1S/C18H18N2OS/c1-13(2)15-8-10-16(11-9-15)17-19-20-18(21-17)22-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
  • InChiKey: DIOPZPNAUDLRCJ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 0.0097 0.1142 0.4912
Schistosoma mansoni tyrosine kinase 0.0097 0.1142 0.1142
Trypanosoma brucei ingi protein (ORF1) 0.0132 0.1645 0.1645
Schistosoma mansoni phosphoglucomutase 0.0116 0.1413 0.1413
Schistosoma mansoni phosphoglucomutase 0.0116 0.1413 0.1413
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.1142 0.4912
Treponema pallidum ribonuclease H (rnhA) 0.0116 0.1413 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0116 0.1413 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.2326 1
Giardia lamblia Ribonuclease H 0.0116 0.1413 1
Trypanosoma brucei ribonuclease H1 0.0116 0.1413 0.1413
Trypanosoma brucei hypothetical protein, conserved 0.0132 0.1645 0.1645
Echinococcus granulosus insulin receptor 0.0058 0.0586 0.2517
Toxoplasma gondii ribonuclease HI protein 0.0116 0.1413 0.5
Brugia malayi RNase H family protein 0.0116 0.1413 0.6075
Schistosoma mansoni tyrosine kinase 0.0058 0.0586 0.0586
Schistosoma mansoni tyrosine kinase 0.018 0.2326 0.2326
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.0586 0.2517
Trypanosoma cruzi ribonuclease H1, putative 0.0116 0.1413 1
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.1142 0.4912
Schistosoma mansoni tyrosine kinase 0.0058 0.0586 0.0586
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0586 0.2517
Brugia malayi RNase H family protein 0.0116 0.1413 0.6075
Schistosoma mansoni phosphoglucomutase 0.0116 0.1413 0.1413
Leishmania major ribonuclease H1, putative 0.0116 0.1413 0.5
Schistosoma mansoni tyrosine kinase 0.0097 0.1142 0.1142
Schistosoma mansoni tyrosine kinase 0.0096 0.1128 0.1128
Trypanosoma brucei RNA helicase, putative 0.072 1 1
Mycobacterium tuberculosis Possible maturase 0.0016 0 0.5
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0116 0.1413 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0132 0.1645 0.1645
Echinococcus multilocularis 0.0056 0.056 0.2407
Trichomonas vaginalis ribonuclease H1, putative 0.0116 0.1413 1
Schistosoma mansoni tyrosine kinase 0.0096 0.1128 0.1128
Brugia malayi Protein kinase domain containing protein 0.0058 0.0586 0.2517
Echinococcus granulosus epidermal growth factor receptor 0.018 0.2326 1
Schistosoma mansoni tyrosine kinase 0.0096 0.1128 0.1128
Echinococcus granulosus ribonuclease H1 0.0116 0.1413 0.6075
Echinococcus multilocularis insulin receptor 0.0058 0.0586 0.2517
Brugia malayi RNase H family protein 0.0116 0.1413 0.6075
Echinococcus multilocularis ribonuclease H1 0.0116 0.1413 0.6075
Trypanosoma brucei unspecified product 0.0132 0.1645 0.1645
Onchocerca volvulus Ribonuclease H1 homolog 0.0116 0.1413 0.3561
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0132 0.1645 0.1645
Onchocerca volvulus 0.0296 0.3968 1
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.2326 1
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.2326 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis ChEMBL. 22119130
IC50 (functional) = 8.8 uM Antiproliferative activity against mouse B16F10 cells overexpressing EGFR gene after 48 hrs by MTT assay ChEMBL. 22119130
IC50 (functional) = 15.6 uM Antiproliferative activity against human MCF7 cells overexpressing EGFR gene after 48 hrs by MTT assay ChEMBL. 22119130
IC50 (functional) = 29.7 uM Antiproliferative activity against human A549 cells overexpressing EGFR gene after 48 hrs by MTT assay ChEMBL. 22119130

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 22119130
Homo sapiens ChEMBL23 22119130

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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