Detailed information for compound 291136

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.507 | Formula: C24H31NO5
  • H donors: 3 H acceptors: 4 LogP: 6.67 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCCC(C)C)CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
  • InChi: 1S/C24H31NO5/c1-16(2)5-4-6-17(3)11-12-30-24(29)21-14-19(7-9-23(21)28)25-15-18-13-20(26)8-10-22(18)27/h7-10,13-17,26-28H,4-6,11-12H2,1-3H3/b25-15+
  • InChiKey: GUYITFKMGQHYEN-MFKUBSTISA-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
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
Brugia malayi Furin-like cysteine rich region family 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 japonicum Receptor tyrosine-protein kinase erbB-2 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 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
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
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
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 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 japonicum IPR000494,EGF receptor, L domain,domain-containing 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 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 expressed protein 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
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
Echinococcus granulosus epidermal growth factor receptor 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

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
Loa Loa (eye worm) hypothetical protein 0.0073 0.0091 0.0091
Schistosoma mansoni tyrosine kinase 0.0097 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0118 0.0242 0.0242
Echinococcus multilocularis glycine receptor subunit beta 0.0118 0.0242 0.0242
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0012 0.0012
Echinococcus multilocularis thymidylate synthase 0.1302 0.4173 0.4173
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.004 0.004
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2843 0.929 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.004 0.004
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.0242 0.0242
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0118 0.0242 0.0242
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0118 0.0242 0.0242
Echinococcus multilocularis glycine receptor subunit beta 0.0118 0.0242 0.0242
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0012 0.0012
Echinococcus granulosus glycine receptor subunit beta 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0073 0.0091 0.0091
Echinococcus granulosus geminin 0.0166 0.04 0.04
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0012 0.0012
Echinococcus granulosus epidermal growth factor receptor 0.018 0.0447 0.0447
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0118 0.0242 0.0242
Echinococcus multilocularis dihydrofolate reductase 0.3057 1 1
Onchocerca volvulus 0.0118 0.0242 0.058
Brugia malayi thymidylate synthase 0.1302 0.4173 0.4173
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0118 0.0242 0.0242
Echinococcus multilocularis insulin receptor 0.0058 0.004 0.004
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0012 0.0012
Schistosoma mansoni nAChR subunit 0.0118 0.0242 0.0242
Onchocerca volvulus 0.0118 0.0242 0.058
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0118 0.0242 0.0242
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0118 0.0242 0.0242
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0118 0.0242 0.0242
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0118 0.0242 0.0242
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0073 0.0091 0.0091
Onchocerca volvulus 0.0073 0.0091 0.0219
Schistosoma mansoni neurotransmitter gated ion channel 0.0073 0.0091 0.0091
Echinococcus multilocularis geminin 0.0166 0.04 0.04
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0118 0.0242 0.0242
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3057 1 1
Onchocerca volvulus 0.0118 0.0242 0.058
Schistosoma mansoni nAChR subunit 0.0118 0.0242 0.0242
Onchocerca volvulus Putative nachr subunit 0.0118 0.0242 0.058
Schistosoma mansoni tyrosine kinase 0.0097 0.017 0.017
Onchocerca volvulus 0.0147 0.0339 0.0812
Schistosoma mansoni tyrosine kinase 0.0058 0.004 0.004
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0118 0.0242 0.0242
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0012 0.0012
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2843 0.929 0.5
Echinococcus granulosus nAChR subunit 0.0073 0.0091 0.0091
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0012 0.0012
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0236 0.0236
Onchocerca volvulus 0.0118 0.0242 0.058
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3057 1 1
Schistosoma mansoni nAChR subunit 0.0118 0.0242 0.0242
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0012 0.0012
Echinococcus granulosus dihydrofolate reductase 0.3057 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0118 0.0242 0.0242
Loa Loa (eye worm) GABA receptor subunit 0.0073 0.0091 0.0091
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1302 0.4173 0.2801
Schistosoma mansoni tyrosine kinase 0.0096 0.0167 0.0167
Onchocerca volvulus 0.0118 0.0242 0.058
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0073 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0118 0.0242 0.0242
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0073 0.0091 0.0091
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3057 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2843 0.929 1
Echinococcus multilocularis nAChR subunit 0.0073 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0073 0.0091 0.0091
Echinococcus granulosus thymidylate synthase 0.1302 0.4173 0.4173
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Brugia malayi MH2 domain containing protein 0.0116 0.0236 0.0236
Schistosoma mansoni tyrosine kinase 0.0096 0.0167 0.0167
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.0242 0.0242
Brugia malayi hypothetical protein 0.0619 0.1906 0.1906
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0118 0.0242 0.0242
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0118 0.0242 0.0242
Brugia malayi excitatory GABA receptor EXP-1A 0.0118 0.0242 0.0242
Loa Loa (eye worm) ACC-1 protein 0.0118 0.0242 0.0242
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0118 0.0242 0.0242
Loa Loa (eye worm) thymidylate synthase 0.1302 0.4173 0.4173
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0118 0.0242 0.0242
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0118 0.0242 0.0242
Brugia malayi Protein kinase domain containing protein 0.0058 0.004 0.004
Brugia malayi Cation transporter family protein 0.0118 0.0242 0.0242
Schistosoma mansoni nAChR subunit 0.0118 0.0242 0.0242
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0118 0.0242 0.0242
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1302 0.4173 0.4173
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2843 0.929 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.0447 0.0447
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0073 0.0091 0.0091
Trichomonas vaginalis conserved hypothetical protein 0.0619 0.1906 0.5
Schistosoma mansoni dihydrofolate reductase 0.3057 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0118 0.0242 0.0242
Echinococcus granulosus glycine receptor subunit alpha 1 0.0118 0.0242 0.0242
Loa Loa (eye worm) ACC-1 protein 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Brugia malayi Dihydrofolate reductase 0.3057 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.0447 0.0447
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0118 0.0242 0.0242
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.017 0.017
Echinococcus multilocularis nAChR subunit 0.0118 0.0242 0.0242
Schistosoma mansoni nAChR subunit 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0073 0.0091 0.0091
Schistosoma mansoni hypothetical protein 0.0166 0.04 0.04
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0073 0.0091 0.0091
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0073 0.0091 0.0091
Schistosoma mansoni tyrosine kinase 0.0058 0.004 0.004
Brugia malayi Cation transporter family protein 0.0118 0.0242 0.0242
Brugia malayi Cation transporter family protein 0.0118 0.0242 0.0242
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0118 0.0242 0.0242
Loa Loa (eye worm) LGC-31 protein 0.0118 0.0242 0.0242
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0118 0.0242 0.0242
Brugia malayi hypothetical protein 0.0147 0.0339 0.0339
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.017 0.017
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0073 0.0091 0.0091
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.0242 0.0242
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.0242 0.0242
Schistosoma mansoni nAChR subunit 0.0118 0.0242 0.0242
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2843 0.929 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.3057 1 1
Schistosoma mansoni tyrosine kinase 0.018 0.0447 0.0447
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Echinococcus granulosus nAChR subunit 0.0118 0.0242 0.0242
Onchocerca volvulus 0.0073 0.0091 0.0219
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0147 0.0339 0.0339
Echinococcus granulosus insulin receptor 0.0058 0.004 0.004
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.0447 0.0447
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0236 0.0236
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0073 0.0091 0.0091
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0118 0.0242 0.0242
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2843 0.929 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0118 0.0242 0.0242
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0118 0.0242 0.0242
Echinococcus granulosus glycine receptor subunit beta 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Schistosoma mansoni nAChR subunit 0.0118 0.0242 0.0242
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0118 0.0242 0.0242
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0118 0.0242 0.0242
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0118 0.0242 0.0242
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0118 0.0242 0.0242
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0118 0.0242 0.0242
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0118 0.0242 0.0242
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0118 0.0242 0.0242
Echinococcus multilocularis 0.0056 0.0034 0.0034
Onchocerca volvulus 0.0118 0.0242 0.058
Schistosoma mansoni tyrosine kinase 0.0096 0.0167 0.0167
Loa Loa (eye worm) hypothetical protein 0.0073 0.0091 0.0091
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0118 0.0242 0.0242
Schistosoma mansoni hypothetical protein 0.0166 0.04 0.04
Onchocerca volvulus 0.1302 0.4173 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.017 0.017
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0118 0.0242 0.0242
Chlamydia trachomatis dihydrofolate reductase 0.3057 1 0.5
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0073 0.0091 0.0091
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0118 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0073 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0118 0.0242 0.0242
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0118 0.0242 0.0242
Entamoeba histolytica hypothetical protein 0.0073 0.0091 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5 uM Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]-Me-dT incorporation into ER 22 cells ChEMBL. 8145236
IC50 (functional) = 5 uM Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]-Me-dT incorporation into ER 22 cells ChEMBL. 8145236
Inhibition (functional) = 20 uM Inhibition of EGF-Receptor in ER 22 cell membrane at 10 uM ChEMBL. 8145236
Inhibition (functional) = 20 uM Inhibition of EGF-Receptor in ER 22 cell membrane at 10 uM ChEMBL. 8145236

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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