TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 264.325 | Formula: C16H16N4
H donors: 0 H acceptors: 3 LogP: 3.36 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)C(=C1CCCCC1)n1ncnc1
InChi: 1S/C16H16N4/c17-10-13-6-8-15(9-7-13)16(20-12-18-11-19-20)14-4-2-1-3-5-14/h6-9,11-12H,1-5H2
InChiKey: YVAOIUMZKHHBSB-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 19, subfamily A, polypeptide 1	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
Trypanosoma cruzi	cytochrome P450, putative	cytochrome P450, family 19, subfamily A, polypeptide 1	503 aa	425 aa	18.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Tubulin beta 2C chain	0.01	1	1
Schistosoma mansoni	alpha tubulin	0.0068	0.4822	0.4785
Giardia lamblia	Alpha-tubulin	0.0068	0.4822	0.3589
Leishmania major	beta tubulin	0.01	1	1
Schistosoma mansoni	tubulin subunit epsilon	0.0051	0.1923	0.1865
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.005	0.1701	0.1642
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0068	0.4822	0.4822
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0068	0.4822	0.4822
Echinococcus multilocularis	tubulin alpha chain	0.0068	0.4822	0.376
Leishmania major	beta tubulin	0.01	1	1
Schistosoma mansoni	tubulin subunit beta	0.01	1	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0081	0.6843	0.6196
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Echinococcus multilocularis	Tubulin beta 2C chain	0.01	1	1
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Trichomonas vaginalis	tubulin alpha chain, putative	0.0051	0.1923	0.1923
Loa Loa (eye worm)	hypothetical protein	0.0081	0.6843	0.6843
Echinococcus granulosus	tubulin alpha 3 chain	0.0068	0.4822	0.376
Giardia lamblia	Hypothetical protein	0.0071	0.5315	0.42
Chlamydia trachomatis	sulfite reductase	0.005	0.1701	0.5
Schistosoma mansoni	tubulin subunit beta	0.01	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0068	0.4822	0.376
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0068	0.4822	0.376
Echinococcus granulosus	tubulin alpha chain	0.0068	0.4822	0.376
Echinococcus granulosus	alpha tubulin	0.0068	0.4822	0.376
Trichomonas vaginalis	tubulin epsilon chain, putative	0.01	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.01	1	1
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Schistosoma mansoni	tubulin subunit beta	0.01	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0068	0.4822	0.376
Toxoplasma gondii	alpha-tubulin I, putative	0.0068	0.4822	0.4785
Leishmania major	beta tubulin	0.01	1	1
Echinococcus granulosus	tubulin gamma 1 chain	0.0051	0.1923	0.0267
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0046	0.1122	0.1122
Plasmodium vivax	tubulin alpha chain, putative	0.0068	0.4822	0.3589
Entamoeba histolytica	tubulin family protein	0.01	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.01	1	1
Echinococcus multilocularis	beta tubulin	0.01	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0068	0.4822	0.4822
Trypanosoma brucei	alpha tubulin	0.0068	0.4822	0.3589
Leishmania major	beta tubulin	0.01	1	1
Brugia malayi	flavodoxin family protein	0.0081	0.6843	0.6196
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0081	0.6843	0.6196
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0081	0.6843	0.6092
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Leishmania major	beta tubulin	0.01	1	1
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0081	0.6843	0.6196
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0081	0.6843	0.5
Trichomonas vaginalis	tubulin, putative	0.01	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0068	0.4822	0.4822
Echinococcus granulosus	tubulin epsilon chain	0.0051	0.1923	0.0267
Loa Loa (eye worm)	BEN-1 protein	0.01	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0068	0.4822	0.376
Plasmodium vivax	flavodoxin domain containing protein	0.0071	0.5315	0.42
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0041	0.0173	0.0103
Loa Loa (eye worm)	tubulin beta-2A chain	0.01	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0046	0.1122	0.1122
Schistosoma mansoni	cytochrome P450 reductase	0.0081	0.6843	0.682
Leishmania major	beta tubulin	0.01	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.005	0.1701	0.1701
Trypanosoma brucei	alpha tubulin	0.0068	0.4822	0.3589
Loa Loa (eye worm)	tubulin beta chain	0.01	1	1
Echinococcus multilocularis	hypothetical protein	0.0068	0.4822	0.376
Echinococcus multilocularis	beta tubulin	0.01	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.01	1	1
Leishmania major	beta tubulin	0.01	1	1
Brugia malayi	Tubulin gamma chain	0.0051	0.1923	0.0267
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Trypanosoma brucei	alpha tubulin	0.0068	0.4822	0.3589
Schistosoma mansoni	tubulin subunit beta	0.01	1	1
Leishmania major	beta tubulin	0.01	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0081	0.6843	0.6092
Leishmania major	beta tubulin	0.01	1	1
Brugia malayi	alpha-tubulin	0.0068	0.4822	0.376
Loa Loa (eye worm)	tubulin beta-1 chain	0.01	1	1
Echinococcus granulosus	tubulin alpha chain	0.0068	0.4822	0.376
Echinococcus granulosus	beta tubulin	0.01	1	1
Schistosoma mansoni	tubulin subunit beta	0.01	1	1
Plasmodium falciparum	alpha tubulin 2	0.0068	0.4822	0.3589
Toxoplasma gondii	alpha tubulin TUBA1	0.0068	0.4822	0.4785
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0071	0.5315	0.5315
Giardia lamblia	Beta tubulin	0.01	1	1
Giardia lamblia	Beta tubulin	0.01	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.01	1	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0081	0.6843	0.6092
Echinococcus granulosus	peroxisome assembly protein 26	0.0068	0.4822	0.376
Brugia malayi	Tubulin alpha-2 chain	0.0068	0.4822	0.376
Leishmania major	beta tubulin	0.01	1	1
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Echinococcus granulosus	Tubulin alpha 1 chain	0.0068	0.4822	0.376
Schistosoma mansoni	tubulin subunit beta	0.01	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0068	0.4822	0.4822
Loa Loa (eye worm)	beta-tubulin	0.01	1	1
Leishmania major	beta tubulin	0.01	1	1
Leishmania major	beta tubulin	0.01	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0068	0.4822	0.4822
Schistosoma mansoni	tubulin subunit alpha	0.0068	0.4822	0.4785
Trichomonas vaginalis	tubulin beta chain, putative	0.0068	0.4822	0.4822
Brugia malayi	FAD binding domain containing protein	0.0081	0.6843	0.6196
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0081	0.6843	0.6092
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0081	0.6843	0.6196
Brugia malayi	Tubulin alpha chain	0.0068	0.4822	0.376
Loa Loa (eye worm)	hypothetical protein	0.0068	0.4822	0.4822
Echinococcus granulosus	tubulin beta 1 chain	0.01	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0081	0.6843	0.6843
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0068	0.4822	0.376
Loa Loa (eye worm)	tubulin alpha 2	0.0046	0.1122	0.1122
Echinococcus granulosus	tubulin alpha chain	0.0068	0.4822	0.376
Brugia malayi	tubulin alpha chain - mouse	0.0068	0.4822	0.376
Schistosoma mansoni	tubulin subunit alpha	0.0068	0.4822	0.4785
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0081	0.6843	0.6092
Giardia lamblia	Beta tubulin	0.01	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0051	0.1923	0.1923
Loa Loa (eye worm)	BEN-1 protein	0.01	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.01	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0068	0.4822	0.4822
Schistosoma mansoni	tubulin subunit alpha	0.0068	0.4822	0.4785
Echinococcus granulosus	Tubulin beta 2C chain	0.01	1	1
Leishmania major	beta tubulin	0.01	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0068	0.4822	0.376
Echinococcus multilocularis	tubulin epsilon chain	0.0051	0.1923	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1122	0.1122
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0081	0.6843	0.6092
Trichomonas vaginalis	tubulin beta chain, putative	0.0068	0.4822	0.4822
Echinococcus granulosus	tubulin alpha	0.0051	0.1923	0.0267
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0051	0.1923	0.1865
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Plasmodium vivax	tubulin alpha chain, putative	0.0068	0.4822	0.3589
Loa Loa (eye worm)	tubulin alpha 2	0.0046	0.1122	0.1122
Echinococcus granulosus	tubulin subunit TubB	0.0068	0.4822	0.376
Leishmania major	beta tubulin	0.01	1	1
Trypanosoma cruzi	p450 reductase, putative	0.0081	0.6843	0.6092
Schistosoma mansoni	alpha tubulin	0.0068	0.4822	0.4785
Trypanosoma brucei	beta tubulin	0.01	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0068	0.4822	0.4822
Echinococcus multilocularis	tubulin subunit TubB	0.0068	0.4822	0.376
Trypanosoma brucei	beta tubulin	0.01	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0081	0.6843	0.6092
Toxoplasma gondii	beta tubulin	0.01	1	1
Entamoeba histolytica	tubulin family protein	0.01	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0068	0.4822	0.376
Schistosoma mansoni	alpha tubulin	0.0068	0.4822	0.4785
Loa Loa (eye worm)	tubulin gamma chain	0.0051	0.1923	0.1923
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Brugia malayi	Tubulin alpha-2 chain	0.0068	0.4822	0.376
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.01	1	1
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Echinococcus multilocularis	peroxisome assembly protein 26	0.0068	0.4822	0.376
Leishmania major	cytochrome P450 reductase, putative	0.0071	0.5315	0.42
Trichomonas vaginalis	sulfite reductase, putative	0.0081	0.6843	0.6843
Plasmodium falciparum	nitric oxide synthase, putative	0.0081	0.6843	0.6092
Echinococcus multilocularis	Tubulin beta 2C chain	0.01	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0068	0.4822	0.3589
Echinococcus multilocularis	Tubulin beta 2C chain	0.01	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0051	0.1923	0.1923
Toxoplasma gondii	beta-tubulin, putative	0.01	1	1
Echinococcus granulosus	tubulin alpha chain	0.0068	0.4822	0.376
Brugia malayi	tubulin alpha-2 chain	0.0068	0.4822	0.376
Echinococcus granulosus	tubulin alpha 1C chain	0.0068	0.4822	0.376
Echinococcus granulosus	tubulin alpha 1C chain	0.0068	0.4822	0.376
Echinococcus multilocularis	tubulin alpha chain	0.0068	0.4822	0.376
Echinococcus multilocularis	tubulin subunit beta	0.01	1	1
Schistosoma mansoni	tubulin subunit gamma	0.0051	0.1923	0.1865
Echinococcus multilocularis	tubulin alpha chain	0.0068	0.4822	0.376
Plasmodium falciparum	tubulin beta chain	0.01	1	1
Leishmania major	beta tubulin	0.01	1	1
Leishmania major	p450 reductase, putative	0.0081	0.6843	0.6092
Trichomonas vaginalis	tubulin beta chain, putative	0.01	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0068	0.4822	0.4822
Trypanosoma cruzi	beta tubulin, putative	0.01	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.01	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0068	0.4822	0.376
Trichomonas vaginalis	tubulin alpha chain, putative	0.01	1	1
Echinococcus multilocularis	tubulin alpha	0.0051	0.1923	0.0267
Echinococcus multilocularis	Tubulin beta 2C chain	0.01	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0068	0.4822	0.3589
Trypanosoma brucei	beta tubulin	0.01	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0068	0.4822	0.376
Toxoplasma gondii	beta-1 tubulin, putative	0.01	1	1
Plasmodium vivax	tubulin beta chain, putative	0.01	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0068	0.4822	0.3589
Trypanosoma brucei	beta tubulin	0.01	1	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0081	0.6843	0.6092
Plasmodium falciparum	alpha tubulin 1	0.0068	0.4822	0.3589
Echinococcus multilocularis	tubulin alpha chain	0.0068	0.4822	0.376
Trypanosoma brucei	alpha tubulin	0.0068	0.4822	0.3589
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0068	0.4822	0.4822
Leishmania major	alpha tubulin	0.0068	0.4822	0.3589
Giardia lamblia	Alpha-tubulin	0.0068	0.4822	0.3589
Brugia malayi	beta-tubulin, identical	0.01	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0068	0.4822	0.4822
Echinococcus multilocularis	tubulin gamma 1 chain	0.0051	0.1923	0.0267
Echinococcus granulosus	beta tubulin	0.01	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.01	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0068	0.4822	0.376
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0068	0.4822	0.376
Trichomonas vaginalis	tubulin gamma chain, putative	0.01	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.01	1	1
Echinococcus granulosus	tubulin alpha chain	0.0068	0.4822	0.376
Leishmania major	beta tubulin	0.01	1	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0071	0.5315	0.42
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0081	0.6843	0.6092
Trichomonas vaginalis	tubulin beta chain, putative	0.0068	0.4822	0.4822
Echinococcus granulosus	tubulin subunit beta	0.01	1	1
Leishmania major	beta tubulin	0.01	1	1
Leishmania major	beta tubulin	0.01	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.02	Inhibition of human placental microsome CYP19	ChEMBL.	16279787
Log IC50 (binding)	= 7.02	Inhibition of human placental microsome CYP19	ChEMBL.	16279787

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

No external resources registered for this compound

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 419884