Detailed information for compound 1575152

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.309 | Formula: C23H16BrN5O3
  • H donors: 2 H acceptors: 5 LogP: 5.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br)/C=C/c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C23H16BrN5O3/c24-16-5-3-6-17(12-16)28-23-19-13-18(9-10-20(19)25-14-26-23)27-22(30)11-8-15-4-1-2-7-21(15)29(31)32/h1-14H,(H,27,30)(H,25,26,28)/b11-8+
  • InChiKey: QKMIUXGTOIHPPR-DHZHZOJOSA-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
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 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
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 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 hypothetical 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 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
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 IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing 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 expressed protein 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 Receptor tyrosine-protein kinase erbB-2 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 Tyrosine-protein kinase transforming protein erbB, 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
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 tyrosine kinase 0.0097 0.1979 0.3655
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.5413 0.5413
Schistosoma mansoni tyrosine kinase 0.0058 0.0363 0.067
Onchocerca volvulus 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Brugia malayi Cytochrome P450 family protein 0.011 0.2513 0.2513
Mycobacterium leprae Conserved hypothetical protein 0.0062 0.0541 0.5
Onchocerca volvulus 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0062 0.0541 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0049 0 0.5
Schistosoma mansoni tyrosine kinase 0.0096 0.1937 0.3578
Onchocerca volvulus 0.0049 0 0.5
Loa Loa (eye worm) cytochrome P450 0.0062 0.0541 0.0541
Onchocerca volvulus 0.0049 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.011 0.2513 1
Schistosoma mansoni hypothetical protein 0.0062 0.0541 0.1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0062 0.0541 0.5
Onchocerca volvulus 0.0049 0 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0363 0.067
Onchocerca volvulus 0.0049 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.011 0.2513 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0062 0.0541 0.5
Onchocerca volvulus 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.1979 0.3655
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0062 0.0541 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0062 0.0541 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0062 0.0541 0.5
Echinococcus granulosus epidermal growth factor receptor 0.018 0.5413 1
Onchocerca volvulus 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0062 0.0541 0.1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0062 0.0541 0.5
Trypanosoma brucei cytochrome P450, putative 0.011 0.2513 1
Schistosoma mansoni tyrosine kinase 0.0096 0.1937 0.3578
Mycobacterium leprae putative cytochrome p450 0.0062 0.0541 0.5
Brugia malayi Cytochrome P450 family protein 0.0062 0.0541 0.0541
Echinococcus multilocularis 0.0056 0.0288 0.0532
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0062 0.0541 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.0363 0.067
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0062 0.0541 0.5
Onchocerca volvulus 0.0049 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.011 0.2513 0.2513
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0062 0.0541 0.5
Schistosoma mansoni tyrosine kinase 0.018 0.5413 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0291 1 1
Echinococcus multilocularis insulin receptor 0.0058 0.0363 0.067
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.5413 0.5413
Loa Loa (eye worm) CYP4Cod1 0.011 0.2513 0.2513
Loa Loa (eye worm) cytochrome P450 family protein 0.011 0.2513 0.2513
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0062 0.0541 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0062 0.0541 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.0363 0.0363
Echinococcus granulosus insulin receptor 0.0058 0.0363 0.067
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0062 0.0541 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0062 0.0541 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.1979 0.3655
Schistosoma mansoni tyrosine kinase 0.0097 0.1979 0.3655
Schistosoma mansoni tyrosine kinase 0.0058 0.0363 0.067
Onchocerca volvulus Neuropeptide F receptor homolog 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Brugia malayi cytochrome P450 0.0062 0.0541 0.0541
Leishmania major cytochrome p450-like protein 0.011 0.2513 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0062 0.0541 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.011 0.2513 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0062 0.0541 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0062 0.0541 0.5
Echinococcus multilocularis 0.0062 0.0541 0.1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0062 0.0541 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0062 0.0541 0.5
Brugia malayi Protein kinase domain containing protein 0.0058 0.0363 0.0363
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.5413 1
Onchocerca volvulus 0.0049 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0062 0.0541 0.5
Brugia malayi Cytochrome P450 family protein 0.011 0.2513 0.2513
Schistosoma mansoni tyrosine kinase 0.0096 0.1937 0.3578
Toxoplasma gondii cytochrome p450 superfamily protein 0.0062 0.0541 0.5
Schistosoma mansoni cytochrome P450 0.0062 0.0541 0.1
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.1979 0.3655
Onchocerca volvulus 0.0049 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.338 ug ml-1 Antiproliferative activity against mouse B16F10 cells assessed as inhibition of serum-stimulated cell growth after 48 hrs by MTT assay ChEMBL. 21763148
IC50 (functional) = 0.92 ug ml-1 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay ChEMBL. 21763148
IC50 (functional) = 0.98 uM Antiproliferative activity against human A549 cells expressing EGFR assessed as inhibition of basal cell growth after 48 hrs by MTT assay ChEMBL. 21763148
IC50 (binding) = 1.02 uM Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay ChEMBL. 21763148

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21763148
Mus musculus ChEMBL23 21763148

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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