TDR Targets

Basic information

Technical information

TDR Targets ID: 110980
Name: 2-(quinolin-4-ylmethylidene)propanedinitrile
MW: 205.215 | Formula: C13H7N3
H donors: 0 H acceptors: 3 LogP: 2.26 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N#CC(=Cc1ccnc2c1cccc2)C#N
InChi: 1S/C13H7N3/c14-8-10(9-15)7-11-5-6-16-13-4-2-1-3-12(11)13/h1-7H
InChiKey: ZRTKQGYMBGEXIB-UHFFFAOYSA-N

Network

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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

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Clustering layers

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Synonyms

2-(4-quinolylmethylene)propanedinitrile
2-(4-quinolylmethylene)malononitrile
Propanedinitrile, (4-quinolinylmethylene)-
Quinoline-Containing Inhibitor 21
NSC167712

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	platelet derived growth factor receptor, alpha polypeptide	Starlite/ChEMBL	References
Mus musculus	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	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 japonicum	ko:K05085 receptor tyrosine-protein kinase erbB-4, 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
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
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 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 granulosus	epidermal growth factor receptor	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 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
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
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
Schistosoma mansoni	tyrosine kinase	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	Epidermal growth factor receptor 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	Epidermal growth factor receptor 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

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
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.011	0.0451	0.5
Giardia lamblia	Nitric oxide synthase, inducible	0.086	0.8775	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0482	0.4572	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.097	1	1
Trichomonas vaginalis	sulfite reductase, putative	0.097	1	1
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0371	0.3347	0.3033
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0371	0.3347	0.3033
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0371	0.3347	0.3033
Loa Loa (eye worm)	flavodoxin family protein	0.0371	0.3347	0.3328
Schistosoma mansoni	diflavin oxidoreductase	0.0482	0.4572	0.4556
Onchocerca volvulus		0.011	0.0451	0.5
Brugia malayi	FAD binding domain containing protein	0.0599	0.5879	0.5867
Loa Loa (eye worm)	FAD binding domain-containing protein	0.097	1	1
Leishmania major	p450 reductase, putative	0.097	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.097	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0371	0.3347	0.5
Schistosoma mansoni	tyrosine kinase	0.0121	0.0574	0.0546
Echinococcus granulosus	methionine synthase reductase	0.0599	0.5879	0.5867
Mycobacterium tuberculosis	Possible oxygenase	0.011	0.0451	0.5
Schistosoma mansoni	tyrosine kinase	0.012	0.0555	0.0527
Echinococcus granulosus	cytochrome b5 reductase 4	0.011	0.0451	0.0423
Treponema pallidum	flavodoxin	0.0371	0.3347	1
Echinococcus granulosus	epidermal growth factor receptor	0.0121	0.0574	0.0546
Leishmania major	cytochrome P450 reductase, putative	0.086	0.8775	0.8717
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.097	1	1
Schistosoma mansoni	cytochrome B5	0.011	0.0451	0.0423
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.097	1	1
Echinococcus granulosus	epidermal growth factor receptor	0.0226	0.1731	0.1706
Echinococcus multilocularis	methionine synthase reductase	0.0599	0.5879	0.5879
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.097	1	1
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.011	0.0451	0.0423
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0599	0.5879	0.5867
Trypanosoma cruzi	p450 reductase, putative	0.097	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0371	0.3347	0.5
Brugia malayi	diaphorase	0.011	0.0451	0.0423
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.011	0.0451	0.5
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.097	1	1
Schistosoma mansoni	tyrosine kinase	0.0226	0.1731	0.1706
Plasmodium vivax	flavodoxin domain containing protein	0.086	0.8775	0.8717
Echinococcus multilocularis	epidermal growth factor receptor	0.0121	0.0574	0.0574
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0072	0.003	0.003
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.097	1	1
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.011	0.0451	0.0451
Schistosoma mansoni	cytochrome P450 reductase	0.097	1	1
Echinococcus multilocularis	insulin receptor	0.0072	0.003	0.003
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0599	0.5879	0.5867
Leishmania major	hypothetical protein, conserved	0.0371	0.3347	0.3033
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.097	1	1
Brugia malayi	flavodoxin family protein	0.0371	0.3347	0.3328
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.097	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0371	0.3347	0.5
Mycobacterium tuberculosis	Probable monooxygenase	0.011	0.0451	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0371	0.3347	0.5
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.086	0.8775	0.8159
Loa Loa (eye worm)	hypothetical protein	0.097	1	1
Giardia lamblia	Hypothetical protein	0.086	0.8775	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.097	1	1
Brugia malayi	FAD binding domain containing protein	0.097	1	1
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0371	0.3347	0.3033
Schistosoma mansoni	tyrosine kinase	0.0121	0.0574	0.0546
Schistosoma mansoni	tyrosine kinase	0.012	0.0555	0.0527
Plasmodium vivax	hypothetical protein, conserved	0.0371	0.3347	0.3033
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0489	0.4654	0.4638
Toxoplasma gondii	flavodoxin domain-containing protein	0.0482	0.4572	1
Chlamydia trachomatis	sulfite reductase	0.0599	0.5879	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.097	1	1
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.011	0.0451	0.0423
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0371	0.3347	0.3033
Loa Loa (eye worm)	diaphorase	0.011	0.0451	0.0423
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0371	0.3347	0.3033
Mycobacterium tuberculosis	Probable oxidoreductase	0.011	0.0451	0.5
Plasmodium falciparum	nitric oxide synthase, putative	0.097	1	1
Schistosoma mansoni	tyrosine kinase	0.012	0.0555	0.0527
Echinococcus granulosus	cytochrome b5 reductase 4	0.011	0.0451	0.0423
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.011	0.0451	0.0423
Brugia malayi	Furin-like cysteine rich region family protein	0.0226	0.1731	0.1706
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.097	1	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0121	0.0574	0.0546
Echinococcus multilocularis	epidermal growth factor receptor	0.0226	0.1731	0.1731
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.097	1	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0226	0.1731	0.1706
Echinococcus multilocularis	cytochrome b5 reductase 4	0.011	0.0451	0.0451
Entamoeba histolytica	type A flavoprotein, putative	0.0371	0.3347	0.5
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.011	0.0451	0.0423
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.097	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 uM	Inhibitory activity against platelet-derived growth factor receptor tyrosine kinase in Swiss 3T3 cell membranes.	ChEMBL.	8667360
IC50 (binding)	= 10 uM	Inhibitory activity against epidermal growth factor receptor in Swiss 3T3 cell membranes	ChEMBL.	8667360
IC50 (binding)	= 10 uM	Inhibitory activity against platelet-derived growth factor receptor tyrosine kinase in Swiss 3T3 cell membranes.	ChEMBL.	8667360
IC50 (binding)	= 10 uM	Inhibitory activity against epidermal growth factor receptor in Swiss 3T3 cell membranes	ChEMBL.	8667360

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

PubChem: 297036

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 110980