Detailed information for compound 972505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.898 | Formula: C17H12ClFN6O2S2
  • H donors: 3 H acceptors: 5 LogP: 4.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1Cl)Nc1ncnc2c1sc(n2)Nc1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C17H12ClFN6O2S2/c18-12-7-10(3-6-13(12)19)23-15-14-16(22-8-21-15)25-17(28-14)24-9-1-4-11(5-2-9)29(20,26)27/h1-8H,(H2,20,26,27)(H2,21,22,23,24,25)
  • InChiKey: QMAYPCNOXVCKRW-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 epidermal growth factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 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 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
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 ko:K05085 receptor tyrosine-protein kinase erbB-4, 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 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 japonicum Epidermal growth factor receptor precursor, putative 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
Brugia malayi Furin-like cysteine rich region family protein 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 japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis 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 mansoni tyrosine kinase 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 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 japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing 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 granulosus thymidylate synthase 0.0107 0.2986 0.319
Schistosoma mansoni lipoxygenase 0.0116 0.3415 0.3006
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0109 0.3076 0.2856
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0107 0.2986 0.2501
Schistosoma mansoni adenosylhomocysteinase 0.0157 0.5169 0.5069
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0563 0.0302
Echinococcus granulosus polyADP ribose glycohydrolase 0.0153 0.5018 0.5361
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0254 0.9361 1
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.256 0.2735
Schistosoma mansoni tyrosine kinase 0.0097 0.256 0.2
Mycobacterium tuberculosis Conserved hypothetical protein 0.0104 0.2867 0.2619
Trypanosoma cruzi poly(ADP-ribose) glycohydrolase, putative 0.0153 0.5018 0.5064
Echinococcus multilocularis adenosylhomocysteinase 0.0254 0.9361 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.0254 0.9361 0.9263
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0116 0.3415 0.3648
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0254 0.9361 0.9263
Brugia malayi dihydrofolate reductase family protein 0.0109 0.3076 0.2856
Schistosoma mansoni tyrosine kinase 0.0096 0.2516 0.1948
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0254 0.9361 1
Schistosoma mansoni adenosylhomocysteinase 0.0254 0.9361 1
Schistosoma mansoni tyrosine kinase 0.0096 0.2516 0.1948
Schistosoma mansoni tyrosine kinase 0.0096 0.2516 0.1948
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.256 0.2735
Schistosoma mansoni adenosylhomocysteinase 0.0157 0.5169 0.5069
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0215 0.7698 0.7345
Entamoeba histolytica hypothetical protein 0.0068 0.1328 0.0168
Schistosoma mansoni lipoxygenase 0.0081 0.1895 0.1218
Entamoeba histolytica hypothetical protein 0.0153 0.5018 0.4685
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.256 0.2735
Schistosoma mansoni adenosylhomocysteinase 0.0157 0.5169 0.5069
Loa Loa (eye worm) thymidylate synthase 0.0107 0.2986 0.2501
Trichomonas vaginalis adenosylhomocysteinase, putative 0.008 0.1816 0.1589
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0109 0.3076 0.0293
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.6174 0.6378
Loa Loa (eye worm) adenosylhomocysteinase 0.0254 0.9361 1
Echinococcus granulosus insulin receptor 0.0058 0.0859 0.0918
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.6174 0.6595
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1191 0.0714
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0107 0.2986 0.2754
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0116 0.3415 0.3648
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1191 0.0714
Loa Loa (eye worm) Poly(ADP-ribose) glycohydrolase 0.0153 0.5018 0.4892
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0254 0.9361 0.9343
Toxoplasma gondii poly(ADP-ribose) glycohydrolase 0.0153 0.5018 0.4255
Brugia malayi Dihydrofolate reductase 0.0109 0.3076 0.2856
Onchocerca volvulus 0.0107 0.2986 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0215 0.7698 0.7965
Entamoeba histolytica adenosylhomocysteinase, putative 0.0254 0.9361 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.1191 0.0714
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0109 0.3076 0.0141
Mycobacterium ulcerans thymidylate synthase 0.0107 0.2986 0.0167
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.1191 0.1272
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0254 0.9361 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0254 0.9361 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.0859 0.0918
Trichomonas vaginalis hypothetical protein 0.006 0.0961 0.0712
Echinococcus multilocularis poly(ADP ribose) glycohydrolase 0.0153 0.5018 0.5361
Trypanosoma brucei poly(ADP-ribose) glycohydrolase, putative 0.0153 0.5018 0.4685
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0254 0.9361 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0859 0.0918
Chlamydia trachomatis dihydrofolate reductase 0.0109 0.3076 0.5
Schistosoma mansoni poly(ADP-ribose) glycohydrolase 0.0153 0.5018 0.4892
Brugia malayi Poly 0.0153 0.5018 0.5064
Trichomonas vaginalis conserved hypothetical protein 0.0268 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0254 0.9361 0.9343
Echinococcus multilocularis 0.0056 0.0781 0.0834
Trichomonas vaginalis conserved hypothetical protein 0.0268 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.1191 0.039
Echinococcus multilocularis dihydrofolate reductase 0.0109 0.3076 0.3286
Echinococcus granulosus dihydrofolate reductase 0.0109 0.3076 0.3286
Plasmodium falciparum adenosylhomocysteinase 0.0254 0.9361 1
Brugia malayi Adenosylhomocysteinase 0.0254 0.9361 1
Entamoeba histolytica poly(ADP-ribose) glycohydrolase, putative 0.0153 0.5018 0.4685
Echinococcus multilocularis insulin receptor 0.0058 0.0859 0.0918
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.1191 0.039
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.6174 0.6251
Schistosoma mansoni tyrosine kinase 0.0097 0.256 0.2
Toxoplasma gondii 3-methyl-2-oxobutanoate hydroxymethyltransferase 0.0268 1 1
Brugia malayi thymidylate synthase 0.0107 0.2986 0.2754
Brugia malayi Protein kinase domain containing protein 0.0058 0.0859 0.0337
Echinococcus granulosus epidermal growth factor receptor 0.018 0.6174 0.6595
Echinococcus multilocularis thymidylate synthase 0.0107 0.2986 0.319
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0215 0.7698 0.7965
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0254 0.9361 0.9104
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.1191 0.1272
Loa Loa (eye worm) dihydrofolate reductase 0.0109 0.3076 0.2607
Entamoeba histolytica poly(ADP-ribose) glycohydrolase, putative 0.0068 0.1328 0.0168
Schistosoma mansoni dihydrofolate reductase 0.0109 0.3076 0.2607
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0254 0.9361 1
Leishmania major S-adenosylhomocysteine hydrolase 0.0254 0.9361 1
Schistosoma mansoni adenosylhomocysteinase 0.0157 0.5169 0.5069
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0215 0.7698 0.811
Schistosoma mansoni tyrosine kinase 0.018 0.6174 0.6251
Echinococcus granulosus adenosylhomocysteinase 0.0254 0.9361 1
Trypanosoma cruzi poly(ADP-ribose) glycohydrolase, putative 0.0153 0.5018 0.5064

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 nM Inhibition of EGFR ChEMBL. 19286381

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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