Detailed information for compound 1623675

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.377 | Formula: C18H13F2N3OS
  • H donors: 0 H acceptors: 1 LogP: 3.51 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)F)C1=NC(=O)CS1
  • InChi: 1S/C18H13F2N3OS/c19-13-5-1-11(2-6-13)15-9-16(12-3-7-14(20)8-4-12)23(22-15)18-21-17(24)10-25-18/h1-8,16H,9-10H2
  • InChiKey: SCKMFGVJIOSCPI-UHFFFAOYSA-N  

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
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Furin-like cysteine rich region family 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
Echinococcus multilocularis epidermal growth factor receptor 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 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 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 IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,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
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
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 japonicum expressed protein 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
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing 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 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
Schistosoma japonicum hypothetical 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
Schistosoma mansoni pyruvate carboxylase 0.0383 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0383 0.2839 0.5074
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0383 0.2839 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0383 0.2839 1
Brugia malayi Carboxyl transferase domain containing protein 0.0971 0.9595 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0194 0.0656 0.0656
Chlamydia trachomatis biotin carboxylase 0.0348 0.2433 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0383 0.2839 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0383 0.2839 0.2839
Toxoplasma gondii pyruvate carboxylase 0.0383 0.2839 0.2839
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1007 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0172 0.0405 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0383 0.2839 0.2839
Leishmania major carboxylase, putative 0.0383 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0383 0.2839 0.5074
Echinococcus multilocularis epidermal growth factor receptor 0.036 0.2571 0.2571
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0383 0.2839 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0383 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0383 0.2839 0.2839
Schistosoma mansoni tyrosine kinase 0.0191 0.0633 0.0633
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0383 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0383 0.2839 0.2839
Echinococcus granulosus epidermal growth factor receptor 0.0194 0.0656 0.0656
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1007 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0383 0.2839 1
Mycobacterium ulcerans pyruvate carboxylase 0.0383 0.2839 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0172 0.0405 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0728 0.6803 0.5
Schistosoma mansoni tyrosine kinase 0.0191 0.0633 0.0633
Schistosoma mansoni tyrosine kinase 0.0194 0.0656 0.0656
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0383 0.2839 0.2839
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0728 0.6803 0.5
Schistosoma mansoni tyrosine kinase 0.036 0.2571 0.2571
Trypanosoma cruzi acetyl-CoA carboxylase 0.0623 0.5594 1
Schistosoma mansoni tyrosine kinase 0.0191 0.0633 0.0633
Echinococcus multilocularis epidermal growth factor receptor 0.0194 0.0656 0.0656
Trypanosoma brucei unspecified product 0.0252 0.1329 0.1329
Echinococcus granulosus epidermal growth factor receptor 0.036 0.2571 0.2571
Trypanosoma brucei acetyl-CoA carboxylase 0.1007 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0383 0.2839 1
Schistosoma mansoni tyrosine kinase 0.0194 0.0656 0.0656
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0971 0.9595 1
Leishmania major acetyl-CoA carboxylase, putative 0.1007 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.1007 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0383 0.2839 0.2839
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1007 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16.92 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) = 18.12 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.