Detailed information for compound 1639695

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.352 | Formula: C24H21BrN4O4
  • H donors: 2 H acceptors: 3 LogP: 4.96 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2ncnc(c2cc1OC)Oc1ccc(c(c1)C)NC(=O)Nc1ccc(cc1)Br
  • InChi: 1S/C24H21BrN4O4/c1-14-10-17(8-9-19(14)29-24(30)28-16-6-4-15(25)5-7-16)33-23-18-11-21(31-2)22(32-3)12-20(18)26-13-27-23/h4-13H,1-3H3,(H2,28,29,30)
  • InChiKey: WLLFXZUEWKSPOA-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
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) TK/EGFR 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
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Schistosoma japonicum expressed 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
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Furin-like cysteine rich region family protein 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 Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
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
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 multilocularis 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 japonicum Epidermal growth factor receptor precursor, putative 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 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-2 precursor, 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 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 IPR000494,EGF receptor, L domain,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 roundabout 2 0.0018 0.0049 0.018
Loa Loa (eye worm) TK/INSR protein kinase 0.0059 0.0599 0.0589
Schistosoma mansoni tyrosine kinase 0.0096 0.1101 0.4014
Schistosoma mansoni tyrosine kinase 0.0098 0.1128 0.4115
Loa Loa (eye worm) hypothetical protein 0.0018 0.0049 0.0039
Entamoeba histolytica hypothetical protein 0.004 0.0347 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0217 0.2742 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0098 0.1128 0.4115
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0217 0.2742 0.5
Echinococcus multilocularis roundabout 2 0.0018 0.0049 0.018
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0217 0.2742 0.5
Brugia malayi Cytochrome P450 family protein 0.0756 1 1
Echinococcus multilocularis insulin receptor 0.0059 0.0599 0.2186
Echinococcus granulosus epidermal growth factor receptor 0.0098 0.1128 0.4115
Loa Loa (eye worm) CYP4Cod1 0.0756 1 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0217 0.2742 0.5
Brugia malayi Cytochrome P450 family protein 0.0217 0.2742 0.248
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0059 0.0599 0.2186
Echinococcus multilocularis epidermal growth factor receptor 0.0098 0.1128 0.4115
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0347 0.1267
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0217 0.2742 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0217 0.2742 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0217 0.2742 0.5
Entamoeba histolytica hypothetical protein 0.004 0.0347 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0181 0.2251 0.2243
Brugia malayi Furin-like cysteine rich region family protein 0.0181 0.2251 0.1973
Schistosoma mansoni cytochrome P450 0.0217 0.2742 1
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.2123 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0217 0.2742 0.5
Trypanosoma brucei cytochrome P450, putative 0.0756 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0181 0.2251 0.8212
Schistosoma mansoni tyrosine kinase 0.0059 0.0599 0.2186
Loa Loa (eye worm) cytochrome P450 0.0217 0.2742 0.2734
Trypanosoma cruzi cytochrome P450, putative 0.0756 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0217 0.2742 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0217 0.2742 0.5
Echinococcus multilocularis 0.0217 0.2742 1
Mycobacterium leprae putative cytochrome p450 0.0217 0.2742 0.5
Schistosoma mansoni tyrosine kinase 0.0096 0.1101 0.4014
Loa Loa (eye worm) cytochrome P450 family protein 0.0756 1 1
Schistosoma mansoni hypothetical protein 0.004 0.0347 0.1267
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0217 0.2742 0.5
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0347 0.1267
Entamoeba histolytica hypothetical protein 0.004 0.0347 0.5
Schistosoma mansoni hypothetical protein 0.0217 0.2742 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0217 0.2742 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0217 0.2742 1
Echinococcus granulosus insulin receptor 0.0059 0.0599 0.2186
Loa Loa (eye worm) cytochrome P450 family protein 0.0217 0.2742 0.2734
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0217 0.2742 0.5
Schistosoma mansoni tyrosine kinase 0.0096 0.1101 0.4014
Loa Loa (eye worm) hypothetical protein 0.0538 0.7068 0.7065
Schistosoma mansoni cell adhesion molecule 0.0015 0.0011 0.0039
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0217 0.2742 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0217 0.2742 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0011 0.0039
Echinococcus multilocularis 0.0056 0.0561 0.2047
Schistosoma mansoni tyrosine kinase 0.0059 0.0599 0.2186
Loa Loa (eye worm) cytochrome P450 family protein 0.0756 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0217 0.2742 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0049 0.0039
Brugia malayi Immunoglobulin I-set domain containing protein 0.0184 0.2285 0.2007
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0059 0.0599 0.2186
Echinococcus granulosus epidermal growth factor receptor 0.0181 0.2251 0.8212
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0217 0.2742 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0756 1 1
Brugia malayi Protein kinase domain containing protein 0.0059 0.0599 0.0261
Brugia malayi Cytochrome P450 family protein 0.0217 0.2742 0.248
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0217 0.2742 0.5
Entamoeba histolytica hypothetical protein 0.004 0.0347 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0217 0.2742 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0217 0.2742 0.5
Leishmania major cytochrome p450-like protein 0.0756 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0756 1 1
Brugia malayi cytochrome P450 0.0217 0.2742 0.248
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0347 0.1267
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0217 0.2742 0.5
Schistosoma mansoni tyrosine kinase 0.0181 0.2251 0.8212
Schistosoma mansoni tyrosine kinase 0.0098 0.1128 0.4115
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0217 0.2742 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0184 0.2285 0.2277

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.04 uM Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting ChEMBL. 22229669
IC50 (binding) > 10 uM Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting ChEMBL. 22229669
Inhibition (functional) = 7 % Antiproliferative activity against human PC3 cells at 10 uM after 72 hrs by MTS assay ChEMBL. 22229669

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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