TDR Targets

Basic information

Technical information

TDR Targets ID: 206941
Name: 2-[(3,4-dihydroxy-5-methylphenyl)methylidene] propanedinitrile
MW: 200.193 | Formula: C11H8N2O2
H donors: 2 H acceptors: 4 LogP: 1.65 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N#CC(=Cc1cc(C)c(c(c1)O)O)C#N
InChi: 1S/C11H8N2O2/c1-7-2-8(3-9(5-12)6-13)4-10(14)11(7)15/h2-4,14-15H,1H3
InChiKey: NBBJLHJHLMMMKM-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

2-[(3,4-dihydroxy-5-methyl-phenyl)methylene]propanedinitrile
2-[(3,4-dihydroxy-5-methylphenyl)methylene]propanedinitrile
2-[(3,4-dihydroxy-5-methyl-phenyl)methylidene]propanedinitrile
2-(3,4-dihydroxy-5-methyl-benzylidene)malononitrile

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 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
Loa Loa (eye worm)	TK/EGFR protein 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 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	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 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
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	Epidermal growth factor receptor precursor, putative	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	expressed protein	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	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
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	hypothetical 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
Echinococcus multilocularis	epidermal growth factor receptor	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 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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tyrosine kinase	0.018	0.1359	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0074	0.0316	0.0316
Brugia malayi	Protein kinase domain containing protein	0.0058	0.0156	0.1148
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0074	0.0316	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0097	0.0541	0.0541
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0046	0.0047	0.1478
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0074	0.0316	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0074	0.0316	0.0978
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0074	0.0316	0.0978
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0058	0.0156	0.0156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0074	0.0316	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.106	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0074	0.0316	0.0978
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0074	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0074	0.0316	1
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0047	0.1478
Leishmania major	hypothetical protein, conserved	0.0385	0.3371	1
Schistosoma mansoni	tyrosine kinase	0.0096	0.0531	0.3907
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0074	0.0316	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0046	0.0047	0.1478
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0074	0.0316	0.2326
Echinococcus multilocularis	epidermal growth factor receptor	0.018	0.1359	0.1359
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0074	0.0316	0.2326
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0074	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0046	0.0047	0.1478
Echinococcus multilocularis		0.0056	0.0138	0.0138
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0074	0.0316	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Schistosoma mansoni	tyrosine kinase	0.0096	0.0531	0.3907
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0058	0.0156	0.0156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Echinococcus granulosus	insulin receptor	0.0058	0.0156	0.0156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Brugia malayi	Furin-like cysteine rich region family protein	0.018	0.1359	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0047	0.0344
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Echinococcus granulosus	epidermal growth factor receptor	0.018	0.1359	0.1359
Schistosoma mansoni	tyrosine kinase	0.0097	0.0541	0.3981
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Echinococcus multilocularis	insulin receptor	0.0058	0.0156	0.0156
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0074	0.0316	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0097	0.0541	0.0541
Echinococcus granulosus	epidermal growth factor receptor	0.0097	0.0541	0.0541
Schistosoma mansoni	tyrosine kinase	0.0058	0.0156	0.1148
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0074	0.0316	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.018	0.1359	1
Schistosoma mansoni	tyrosine kinase	0.0058	0.0156	0.1148
Trypanosoma cruzi	hypothetical protein, conserved	0.0371	0.3232	1
Schistosoma mansoni	tyrosine kinase	0.0097	0.0541	0.3981
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0074	0.0316	0.2326
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0074	0.0316	0.2326
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0074	0.0316	0.2326
Loa Loa (eye worm)	phosphatidylinositol 3	0.0074	0.0316	0.2326
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0058	0.0156	0.1148
Schistosoma mansoni	tyrosine kinase	0.0096	0.0531	0.3907
Giardia lamblia	GTOR	0.0074	0.0316	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.0316	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0074	0.0316	0.0978

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.21	Inhibitory activity against epidermal growth factor receptor (EGFR)	ChEMBL.	14561085
IC50 (binding)	= 4.23	Inhibitory activity tested against protein kinase HER-2	ChEMBL.	14561085
IC50 (binding)	= 5.6 uM	Inhibitiory concentration against EGF receptor by polyGAT phosphorylation	ChEMBL.	7902440
IC50 (binding)	= 5.6 uM	Inhibitiory concentration against EGF receptor by polyGAT phosphorylation	ChEMBL.	7902440
IC50 (functional)	= 13 uM	Inhibition of HER-14 (human EGFR over-expressing NIH3T3) cell proliferation	ChEMBL.	7902440
IC50 (functional)	= 13 uM	Inhibition of HER-14 (human EGFR over-expressing NIH3T3) cell proliferation	ChEMBL.	7902440
IC50 (functional)	= 59 uM	Inhibitiory concentration against ErbB2/neu (HER-2) by autophosphorylation	ChEMBL.	7902440
IC50 (functional)	= 59 uM	Inhibitiory concentration against ErbB2/neu (HER-2) by autophosphorylation	ChEMBL.	7902440
IC50 (binding)	= 62 uM	Inhibitiory concentration against EGF receptor by autophosphorylation	ChEMBL.	7902440
IC50 (binding)	= 62 uM	Inhibitiory concentration against EGF receptor by autophosphorylation	ChEMBL.	7902440
Log IC50 (binding)	= 4.21	Inhibitory activity against epidermal growth factor receptor (EGFR)	ChEMBL.	14561085
Log IC50 (binding)	= 4.23	Inhibitory activity tested against protein kinase HER-2	ChEMBL.	14561085

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

ChEMBL: CHEMBL116423
PubChem: 9899125

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 206941