Detailed information for compound 1622284

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.868 | Formula: C19H16ClN3OS
  • H donors: 0 H acceptors: 1 LogP: 4.3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CSC(=N1)N1N=C(CC1c1ccc(cc1)C)c1ccc(cc1)Cl
  • InChi: 1S/C19H16ClN3OS/c1-12-2-4-14(5-3-12)17-10-16(13-6-8-15(20)9-7-13)22-23(17)19-21-18(24)11-25-19/h2-9,17H,10-11H2,1H3
  • InChiKey: XGYONXNDSMGIDL-UHFFFAOYSA-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 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 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
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein 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 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 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 Receptor tyrosine-protein kinase erbB-2 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
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis 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
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
Echinococcus granulosus 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 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
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 Receptor tyrosine-protein kinase erbB-4 precursor, putative 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
Echinococcus multilocularis epidermal growth factor receptor 0.0194 0.016 0.0486
Plasmodium falciparum plasmepsin IX 0.021 0.0193 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.18 0.3292 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0771 0.1287 0.3895
Brugia malayi kinase, mitochondrial precursor 0.18 0.3292 1
Plasmodium falciparum plasmepsin X 0.021 0.0193 0.5
Plasmodium vivax aspartyl protease, putative 0.021 0.0193 0.5
Brugia malayi hypothetical protein 0.021 0.0193 0.0566
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.021 0.0193 0.0186
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0259 0.0288 0.0942
Brugia malayi hypothetical protein 0.0198 0.0169 0.0493
Schistosoma mansoni tyrosine kinase 0.0194 0.016 0.0153
Plasmodium vivax aspartyl proteinase, putative 0.021 0.0193 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.036 0.0485 0.1473
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0771 0.1287 0.128
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.18 0.3292 1
Plasmodium falciparum plasmepsin VII 0.021 0.0193 0.5
Plasmodium falciparum plasmepsin VI 0.021 0.0193 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.021 0.0193 0.0186
Loa Loa (eye worm) hypothetical protein 0.021 0.0193 0.0566
Brugia malayi Furin-like cysteine rich region family protein 0.036 0.0485 0.1455
Schistosoma mansoni pyruvate dehydrogenase 0.17 0.3097 0.3092
Plasmodium falciparum plasmepsin V 0.021 0.0193 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.18 0.3292 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0771 0.1287 0.3908
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0729 0.1205 1
Schistosoma mansoni pyruvate dehydrogenase 0.18 0.3292 0.3288
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.18 0.3292 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0629 0.101 0.2401
Plasmodium falciparum plasmepsin II 0.021 0.0193 0.5
Plasmodium vivax aspartyl proteinase, putative 0.021 0.0193 0.5
Loa Loa (eye worm) hypothetical protein 0.18 0.3292 1
Plasmodium falciparum plasmepsin VIII, putative 0.021 0.0193 0.5
Brugia malayi aspartic protease BmAsp-1, identical 0.021 0.0193 0.0566
Echinococcus granulosus epidermal growth factor receptor 0.0194 0.016 0.0465
Plasmodium vivax aspartyl protease, putative 0.021 0.0193 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.17 0.3097 0.3092
Loa Loa (eye worm) aspartyl protease 6 0.021 0.0193 0.0566
Plasmodium falciparum plasmepsin III 0.021 0.0193 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0259 0.0288 0.0856
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0771 0.1287 0.3895
Brugia malayi Pepsin A precursor 0.021 0.0193 0.0566
Schistosoma mansoni cathepsin D (A01 family) 0.021 0.0193 0.0186
Loa Loa (eye worm) TK/EGFR protein kinase 0.036 0.0485 0.1455
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.021 0.0193 0.0586
Plasmodium falciparum plasmepsin I 0.021 0.0193 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.021 0.0193 0.5
Schistosoma mansoni tyrosine kinase 0.0191 0.0156 0.0149
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0259 0.0288 0.0876
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.021 0.0193 0.0186
Brugia malayi hypothetical protein 0.021 0.0193 0.0566
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.021 0.0193 0.0186
Loa Loa (eye worm) hypothetical protein 0.021 0.0193 0.0566
Plasmodium vivax plasmepsin V, putative 0.021 0.0193 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.021 0.0193 0.0186
Brugia malayi prolyl oligopeptidase family protein 0.0259 0.0288 0.0856
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0771 0.1287 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0194 0.016 0.0465
Schistosoma mansoni tyrosine kinase 0.0191 0.0156 0.0149
Brugia malayi Eukaryotic aspartyl protease family protein 0.021 0.0193 0.0566
Loa Loa (eye worm) aspartic protease BmAsp-1 0.021 0.0193 0.0566
Plasmodium vivax aspartyl protease, putative 0.021 0.0193 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.021 0.0193 0.0186
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0259 0.0288 0.0281
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.021 0.0193 0.0186
Schistosoma mansoni tyrosine kinase 0.0194 0.016 0.0153
Plasmodium vivax plasmepsin IV, putative 0.021 0.0193 0.5
Loa Loa (eye worm) hypothetical protein 0.021 0.0193 0.0566
Leishmania major developmentally regulated phosphoprotein-like protein 0.18 0.3292 1
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0629 0.101 0.8071
Echinococcus multilocularis insulin receptor 0.0115 0.0007 0.0021
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0115 0.0007 0.0021
Loa Loa (eye worm) hypothetical protein 0.0198 0.0169 0.0493
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.021 0.0193 0.0186
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.021 0.0193 0.0186
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0629 0.101 0.2401
Plasmodium falciparum plasmepsin IV 0.021 0.0193 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.021 0.0193 0.0566
Brugia malayi prolyl oligopeptidase family protein 0.0771 0.1287 0.3895
Trypanosoma brucei developmentally regulated phosphoprotein 0.18 0.3292 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.021 0.0193 0.0186
Echinococcus granulosus epidermal growth factor receptor 0.036 0.0485 0.1455
Schistosoma mansoni tyrosine kinase 0.0191 0.0156 0.0149
Brugia malayi aspartic protease BmAsp-2, identical 0.021 0.0193 0.0566
Schistosoma mansoni tyrosine kinase 0.036 0.0485 0.0478
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0629 0.101 0.2401
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.021 0.0193 0.0566

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.67 uM Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis ChEMBL. 22361272
IC50 (binding) = 8.13 uM Inhibition of histidine-tagged human recombinant cytoplasmic domain of HER2 expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis ChEMBL. 22361272

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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