Detailed information for compound 1114336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.878 | Formula: C21H23ClFN3O2
  • H donors: 1 H acceptors: 2 LogP: 6.42 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCOc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C21H23ClFN3O2/c1-3-4-5-6-9-28-20-11-15-18(12-19(20)27-2)24-13-25-21(15)26-14-7-8-17(23)16(22)10-14/h7-8,10-13H,3-6,9H2,1-2H3,(H,24,25,26)
  • InChiKey: DFYLUEWHTLNPPA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TK/EGFR protein 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
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis 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 ko:K05085 receptor tyrosine-protein kinase erbB-4, 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 japonicum IPR000494,EGF receptor, L domain,domain-containing 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 japonicum expressed protein 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 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 Receptor tyrosine-protein kinase erbB-4 precursor, 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
Echinococcus multilocularis epidermal growth factor receptor 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 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
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

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
Brugia malayi hypothetical protein 0.0025 0.0426 0.0682
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0049 0.0049
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1444 0.1474
Schistosoma mansoni tar DNA-binding protein 0.0073 0.167 0.167
Loa Loa (eye worm) hypothetical protein 0.001 0.0049 0.0079
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0513 0.0823
Leishmania major basic transcription factor 3a, putative 0.0034 0.0669 0.0352
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.2266 0.2266
Schistosoma mansoni cpg binding protein 0.003 0.0554 0.0554
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.1265 0.2027
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0049 0.0049
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.2266 0.2266
Echinococcus multilocularis cpg binding protein 0.003 0.0554 0.0554
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2153 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.1444 0.1444
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0049 0.0049
Schistosoma mansoni thyroid hormone receptor 0.001 0.0049 0.0049
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0856 0.0624
Echinococcus multilocularis tar DNA binding protein 0.0073 0.167 0.167
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0049 0.0079
Giardia lamblia Kinase, PLK 0.0092 0.2153 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0049 0.0079
Echinococcus granulosus epidermal growth factor receptor 0.018 0.4391 0.4391
Loa Loa (eye worm) RNA binding protein 0.0073 0.167 0.2676
Schistosoma mansoni tyrosine kinase 0.018 0.4391 0.4391
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2153 0.2502
Schistosoma mansoni nuclear hormone receptor 0.001 0.0049 0.0049
Schistosoma mansoni hypothetical protein 0.04 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.167 0.167
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.4391 0.4391
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.4391 0.7036
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0049 0.0049
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2153 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.2153 0.2153
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.167 0.2676
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0295 0.7331 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0049 0.0079
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0079 0.0079
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0049 0.0079
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0049 0.0049
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0049 0.0079
Echinococcus granulosus tar DNA binding protein 0.0073 0.167 0.167
Loa Loa (eye worm) hypothetical protein 0.0025 0.0426 0.0682
Loa Loa (eye worm) TAR-binding protein 0.0073 0.167 0.2676
Schistosoma mansoni tar DNA-binding protein 0.0073 0.167 0.167
Schistosoma mansoni tar DNA-binding protein 0.0073 0.167 0.167
Schistosoma mansoni coup transcription factor 0.001 0.0049 0.0049
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.3362 0.4253
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2153 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0049 0.0079
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0049 0.0079
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0049 0.0049
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0964 0.1983
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.001 0.0049 0.0079
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0049 0.0049
Brugia malayi CXXC zinc finger family protein 0.0028 0.0513 0.0823
Schistosoma mansoni hypothetical protein 0.0011 0.0079 0.0079
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0049 0.0049
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.1154 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.4391 0.7036
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.2153 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.1444 0.1474
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0049 0.0079
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.2775 0.4446
Treponema pallidum hypothetical protein 0.0279 0.6915 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0049 0.0049
Schistosoma mansoni hypothetical protein 0.0196 0.4808 0.4808
Brugia malayi nuclear hormone receptor 0.001 0.0049 0.0079
Echinococcus granulosus insulin receptor 0.0058 0.1265 0.1265
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2153 1
Leishmania major mitochondrial DNA polymerase beta 0.0295 0.7331 1
Schistosoma mansoni tyrosine kinase 0.0096 0.224 0.224
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.075 0.075
Brugia malayi TAR-binding protein 0.0073 0.167 0.2676
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0049 0.0049
Schistosoma mansoni tyrosine kinase 0.0097 0.2266 0.2266
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0049 0.0079
Schistosoma mansoni tyrosine kinase 0.0058 0.1265 0.1265
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.167 0.2676
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0049 0.0079
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2153 0.2502
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.7331 1
Echinococcus multilocularis 0.0056 0.1219 0.1219
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.3362 0.4253
Schistosoma mansoni tyrosine kinase 0.0096 0.224 0.224
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.7331 1
Brugia malayi nuclear receptor NHR-88 0.001 0.0049 0.0079
Brugia malayi RNA binding protein 0.0073 0.167 0.2676
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0279 0.6915 1
Echinococcus multilocularis dnaJ subfamily B 0.04 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0049 0.0079
Echinococcus granulosus cpg binding protein 0.003 0.0554 0.0554
Echinococcus granulosus transcription factor btf3 0.0034 0.0669 0.0669
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0279 0.6915 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0049 0.0079
Schistosoma mansoni cpg binding protein 0.0028 0.0513 0.0513
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0049 0.0079
Echinococcus multilocularis geminin 0.0196 0.4808 0.4808
Schistosoma mansoni tyrosine kinase 0.0097 0.2266 0.2266
Plasmodium falciparum basic transcription factor 3b, putative 0.0034 0.0669 0.0375
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0856 0.0624
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0079 0.0079
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0253 0.6242 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0856 0.0624
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.3362 0.4253
Brugia malayi Protein kinase domain containing protein 0.0058 0.1265 0.2027
Schistosoma mansoni kinase 0.0047 0.0995 0.0995
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0279 0.6915 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0049 0.0049
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.1265 0.1265
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0016 0.0025
Schistosoma mansoni tar DNA-binding protein 0.0073 0.167 0.167
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0049 0.0049
Schistosoma mansoni transcription factor btf3 0.0034 0.0669 0.0669
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.001 0.0049 0.0079
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.1444 0.2313
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2153 1
Echinococcus granulosus FTZ F1 alpha 0.001 0.0049 0.0049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0049 0.0079
Brugia malayi ecdysteroid receptor 0.001 0.0049 0.0079
Loa Loa (eye worm) hypothetical protein 0.001 0.0049 0.0079
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0019 0.003
Schistosoma mansoni cpg binding protein 0.003 0.0554 0.0554
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0049 0.0079
Onchocerca volvulus 0.0028 0.0513 0.2207
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0279 0.6915 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0049 0.0049
Trypanosoma cruzi transcription factor btf3, putative 0.0034 0.0669 0.0352
Brugia malayi hypothetical protein 0.0016 0.0203 0.0325
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.2153 0.2153
Loa Loa (eye worm) hypothetical protein 0.001 0.0049 0.0079
Loa Loa (eye worm) ICD-1 protein 0.0034 0.0669 0.1072
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0049 0.0079
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.1444 0.1444
Loa Loa (eye worm) hypothetical protein 0.001 0.0049 0.0079
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0049 0.0079
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.2775 0.4446
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.1265 0.1265
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.2153 0.345
Schistosoma mansoni tyrosine kinase 0.0058 0.1265 0.1265
Plasmodium vivax basic transcription factor 3b, putative 0.0034 0.0669 0.0375
Brugia malayi follicle stimulating hormone receptor 0.0253 0.6242 1
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0049 0.0079
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0049 0.0049
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0049 0.0049
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2153 1
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0964 0.1983
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0049 0.0079
Echinococcus granulosus transcription factor Dp 1 0.0037 0.075 0.075
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0279 0.6915 1
Echinococcus granulosus geminin 0.0196 0.4808 0.4808
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0856 0.0624
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0049 0.0079
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.2153 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0049 0.0079
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0049 0.0049
Toxoplasma gondii NAC domain-containing protein 0.0034 0.0669 0.3341
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.2266 0.2266
Brugia malayi steroid hormone receptor 0.001 0.0049 0.0079
Echinococcus multilocularis insulin receptor 0.0058 0.1265 0.1265
Trypanosoma brucei polo-like protein kinase 0.0092 0.2153 0.2502
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.1444 0.5219
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0019 0.0019
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.2153 0.2502
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.2153 0.345
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1444 0.1474
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0049 0.0049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0049 0.0079
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0049 0.0079
Toxoplasma gondii hypothetical protein 0.0048 0.1012 0.8049
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0049 0.0079
Trypanosoma cruzi transcription factor btf3, putative 0.0034 0.0669 0.0352
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1317 0.1317
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.1088 0.0959
Schistosoma mansoni tyrosine kinase 0.0096 0.224 0.224
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0049 0.0079
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0049 0.0049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0049 0.0079
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0049 0.0049
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.1444 0.1444
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.1444 0.1474
Brugia malayi beta-NAC-like protein 0.0034 0.0669 0.1072
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0049 0.0049
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0049 0.0049
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0049 0.0049
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.2153 0.2153
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.1444 0.2313
Schistosoma mansoni thyroid hormone receptor 0.001 0.0049 0.0049
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2153 1
Echinococcus multilocularis transcription factor btf3 0.0034 0.0669 0.0669
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0049 0.0049
Schistosoma mansoni hypothetical protein 0.0196 0.4808 0.4808
Brugia malayi MH2 domain containing protein 0.0117 0.2775 0.4446
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0049 0.0049
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0049 0.0049
Trypanosoma brucei transcription factor BTF3, putative 0.0034 0.0669 0.0352

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 106 nM Inhibition of recombinant EGFR by ELISA ChEMBL. 19969465

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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