Detailed information for compound 1568303

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.79 | Formula: C18H14ClN5O
  • H donors: 2 H acceptors: 3 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(ccc1OCc1ccccn1)Nc1ncnc2c1[nH]cc2
  • InChi: 1S/C18H14ClN5O/c19-14-9-12(24-18-17-15(6-8-21-17)22-11-23-18)4-5-16(14)25-10-13-3-1-2-7-20-13/h1-9,11,21H,10H2,(H,22,23,24)
  • InChiKey: SJMHQTPAHZSCGB-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 3 Starlite/ChEMBL References
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens epidermal growth factor receptor 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
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 melanoma receptor tyrosine 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
Loa Loa (eye worm) TK/EGFR 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 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
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 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
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 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 japonicum Tyrosine-protein kinase transforming protein erbB, 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
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
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
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 0.0333 0.0253 0.0253
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3489 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2427 0.6721 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2427 0.6721 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0415 0.0508 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3489 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3489 1 1
Echinococcus granulosus thymidylate synthase 0.0873 0.1922 0.1712
Echinococcus multilocularis epidermal growth factor receptor 0.05 0.0768 0.0768
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2427 0.6721 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2427 0.6721 0.5
Brugia malayi thymidylate synthase 0.0873 0.1922 0.149
Onchocerca volvulus 0.0873 0.1922 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0873 0.1922 0.149
Echinococcus multilocularis thymidylate synthase 0.0873 0.1922 0.1922
Echinococcus granulosus dihydrofolate reductase 0.3489 1 1
Loa Loa (eye worm) thymidylate synthase 0.0873 0.1922 0.125
Loa Loa (eye worm) dihydrofolate reductase 0.3489 1 1
Chlamydia trachomatis dihydrofolate reductase 0.3489 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.3489 1 1
Schistosoma mansoni dihydrofolate reductase 0.3489 1 1
Schistosoma mansoni tyrosine kinase 0.0333 0.0253 0.0006
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2427 0.6721 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2427 0.6721 0.5
Echinococcus granulosus epidermal growth factor receptor 0.05 0.0768 0.0528
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0873 0.1922 0.1718
Schistosoma mansoni tyrosine kinase 0.0333 0.0253 0.0006
Schistosoma mansoni tyrosine kinase 0.05 0.0768 0.0534
Brugia malayi Furin-like cysteine rich region family protein 0.05 0.0768 0.0274
Brugia malayi Dihydrofolate reductase 0.3489 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 1160 nM Growth inhibition of human BT474 cells overexpressing HER2 gene after 5 days by particle analyzer ChEMBL. 22003817
IC50 (binding) = 18 nM Inhibition of human N-terminus peptide (DYKDDDD)-tagged EGFR expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting ChEMBL. 22003817
IC50 (binding) = 22 nM Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting ChEMBL. 22003817

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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