TDR Targets

Basic information

Technical information

TDR Targets ID: 944019
Name: 4-ethylbenzonitrile
MW: 131.174 | Formula: C9H9N
H donors: 0 H acceptors: 1 LogP: 2.44 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CCc1ccc(cc1)C#N
InChi: 1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2H2,1H3
InChiKey: SXFFMFAQNAFSLF-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

25309-65-3
InChI=1/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2H2,1H
benzonitrile, 4-ethyl-
EINECS 246-811-5
ZINC02565985
527726_ALDRICH
p-Ethylbenzonitrile
T5232796

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 2, subfamily A, polypeptide 6	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily A, polypeptide 6	494 aa	485 aa	32.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0239	0.2115	0.2115
Echinococcus multilocularis	cathepsin L cysteine protease	0.0502	1	1
Brugia malayi	Cathepsin L-like precursor	0.0502	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Plasmodium vivax	vivapain-2	0.0502	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Onchocerca volvulus		0.0502	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0267	0.2946	0.2946
Echinococcus granulosus	cysteine protease	0.0267	0.2946	0.1053
Plasmodium vivax	vivapain-2	0.0502	1	1
Brugia malayi	Cathepsin L-like precursor	0.0334	0.4957	0.4957
Plasmodium vivax	unspecified product	0.0267	0.2946	0.2946
Toxoplasma gondii	cathepsin CPL	0.0502	1	0.5
Onchocerca volvulus		0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0502	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Echinococcus multilocularis	cathepsin L	0.0267	0.2946	0.1053
Echinococcus granulosus	cathepsin L	0.0267	0.2946	0.1053
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.2115	0.2115
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0334	0.4957	0.2851
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0502	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0267	0.2946	0.2946
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0502	1	1
Leishmania major	cathepsin L-like protease	0.0502	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Brugia malayi	Cathepsin L-like precursor	0.0334	0.4957	0.4957
Brugia malayi	Cathepsin L-like precursor	0.0502	1	1
Onchocerca volvulus		0.0502	1	1
Leishmania major	cathepsin L-like protease	0.0502	1	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0267	0.2946	0.2946
Onchocerca volvulus	Cathepsin L homolog	0.0502	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0267	0.2946	0.2946
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0239	0.2115	0.2115
Echinococcus multilocularis	cysteine protease	0.0502	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0502	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0239	0.2115	0.2115
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0502	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0502	1	0.5
Echinococcus granulosus	cathepsin L cysteine protease	0.0267	0.2946	0.1053
Loa Loa (eye worm)	hypothetical protein	0.0334	0.4957	0.4957
Brugia malayi	Cathepsin L-like precursor	0.0502	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0502	1	1
Onchocerca volvulus		0.0502	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0334	0.4957	0.4957
Entamoeba histolytica	cysteine proteinase, putative	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0334	0.4957	0.2851
Leishmania major	cathepsin L-like protease	0.0502	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0267	0.2946	0.2946
Leishmania major	cathepsin L-like protease	0.0502	1	0.5
Echinococcus granulosus	cathepsin l1	0.0502	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0239	0.2115	0.2115
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0502	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0334	0.4957	0.4957
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0502	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0334	0.4957	0.4957
Trypanosoma cruzi	cysteine peptidase, putative	0.0502	1	1
Leishmania major	cathepsin L-like protease	0.0502	1	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0267	0.2946	0.2946
Brugia malayi	Papain family cysteine protease containing protein	0.0502	1	1
Onchocerca volvulus		0.0502	1	1
Leishmania major	cathepsin L-like protease	0.0502	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0502	1	1
Onchocerca volvulus		0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Leishmania major	cathepsin L-like protease	0.0502	1	0.5
Brugia malayi	cathepsin L-like precursor	0.0334	0.4957	0.4957
Loa Loa (eye worm)	ctsf protein	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Entamoeba histolytica	cysteine protease, putative	0.0502	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0502	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0502	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0334	0.4957	0.2851
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0502	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0502	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0267	0.2946	0.2946
Onchocerca volvulus		0.0502	1	1
Loa Loa (eye worm)	fibroinase	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0334	0.4957	0.4957
Trypanosoma cruzi	cysteine peptidase, putative	0.0502	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0267	0.2946	0.2946
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0502	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0267	0.2946	0.2946
Plasmodium vivax	vivapain-1	0.0267	0.2946	0.2946
Echinococcus granulosus	cathepsin l1	0.0334	0.4957	0.3604
Echinococcus multilocularis	cysteine protease	0.0502	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0502	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0239	0.2115	0.2115
Brugia malayi	cathepsin B-like cysteine proteinase	0.0239	0.2115	0.2115
Trypanosoma cruzi	cysteine peptidase, putative	0.0502	1	1
Loa Loa (eye worm)	cysteine protease	0.0502	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0267	0.2946	0.2946
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0502	1	1
Brugia malayi	Cathepsin L-like precursor	0.0502	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0502	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1
Leishmania major	cathepsin L-like protease	0.0502	1	0.5
Plasmodium vivax	vivapain-3	0.0267	0.2946	0.2946
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0502	1	1
Brugia malayi	Cathepsin L-like precursor	0.0502	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0334	0.4957	0.4957
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0502	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.4 uM	Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay	ChEMBL.	25458499

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: CHEMBL3358230

Bibliographic References

1 literature reference was 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 944019