TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.436 | Formula: C22H22N4O2
H donors: 0 H acceptors: 1 LogP: 3.78 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C=CCN(c1nc2ccccc2n(c1=O)CC=C)/N=C/c1ccccc1OC
InChi: 1S/C22H22N4O2/c1-4-14-25-19-12-8-7-11-18(19)24-21(22(25)27)26(15-5-2)23-16-17-10-6-9-13-20(17)28-3/h4-13,16H,1-2,14-15H2,3H3/b23-16+
InChiKey: GXUSZBCNMCSNFP-XQNSMLJCSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0043	0.0958	0.0958
Entamoeba histolytica	P-glyco protein 6, putative	0.0043	0.0958	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0043	0.0958	0.0958
Echinococcus multilocularis	multidrug resistance protein 1	0.0043	0.0958	0.0958
Wolbachia endosymbiont of Brugia malayi	NADH dehydrogenase I subunit F	0.0167	1	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0043	0.0958	0.0958
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0043	0.0958	0.0958
Trypanosoma brucei	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative	0.0167	1	0.5
Echinococcus granulosus	geminin	0.0165	0.9815	0.9815
Loa Loa (eye worm)	multidrug resistance protein 3	0.0043	0.0958	0.0038
Schistosoma mansoni	hypothetical protein	0.0165	0.9815	0.9795
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	ABC transporter, putative	0.0043	0.0958	0.0958
Trypanosoma cruzi	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.0167	1	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0043	0.0958	0.0958
Entamoeba histolytica	P-glycoprotein-2	0.0043	0.0958	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	abcb9, putative	0.0043	0.0958	0.0958
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0043	0.0958	0.0958
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0043	0.0958	0.0958
Mycobacterium tuberculosis	Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F)	0.0167	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0043	0.0958	0.0958
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0043	0.0958	0.5
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0043	0.0958	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0043	0.0958	0.0958
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	NADH-ubiquinone oxidoreductase flavoprotein, putative	0.0167	1	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0043	0.0958	0.5
Trichomonas vaginalis	abcb9, putative	0.0043	0.0958	0.0958
Entamoeba histolytica	P-glycoprotein-2	0.0043	0.0958	0.5
Entamoeba histolytica	P-glycoprotein-1	0.0043	0.0958	0.5
Loa Loa (eye worm)	NADH-ubiquinone oxidoreductase 51 kDa subunit	0.0167	1	1
Treponema pallidum	nitrogen fixation protein (rnfC)	0.0037	0.0507	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.0043	0.0958	0.0958
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0043	0.0958	0.0958
Trichomonas vaginalis	ABC transporter, putative	0.0043	0.0958	0.0958
Trypanosoma brucei	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial	0.0167	1	0.5
Trichomonas vaginalis	abcb9, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0043	0.0958	0.0958
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0043	0.0924	0.0924
Entamoeba histolytica	P-glycoprotein-5	0.0043	0.0958	0.5
Echinococcus granulosus	NADH dehydrogenase ubiquinone flavoprotein 1	0.0167	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0043	0.0958	0.0958
Schistosoma mansoni	NADH-ubiquinone oxidoreductase	0.0167	1	1
Trichomonas vaginalis	NADH-ubiquinone oxidoreductase flavoprotein, putative	0.0167	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0043	0.0958	0.0958
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0043	0.0958	0.0958
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0958	0.0038
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0043	0.0958	0.0958
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0043	0.0958	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0043	0.0958	0.0958
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0043	0.0958	0.0038
Echinococcus multilocularis	geminin	0.0165	0.9815	0.9815
Trypanosoma cruzi	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.0167	1	0.5
Echinococcus multilocularis	ATP binding cassette sub family B	0.0043	0.0924	0.0924
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0043	0.0958	0.0958
Schistosoma mansoni	hypothetical protein	0.0165	0.9815	0.9795
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0958	0.0038
Leishmania major	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.0167	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0043	0.0958	0.0958
Trichomonas vaginalis	taga, putative	0.0043	0.0958	0.0958
Plasmodium falciparum	multidrug resistance protein 1	0.0043	0.0958	0.5
Onchocerca volvulus	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog	0.009	0.4332	1
Echinococcus granulosus	multidrug resistance protein 1	0.0043	0.0958	0.0958
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0043	0.0958	0.0475
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0043	0.0958	0.0958
Entamoeba histolytica	P-glycoprotein 5, putative	0.0043	0.0958	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0043	0.0958	0.0958
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0043	0.0958	0.0958
Echinococcus multilocularis	NADH dehydrogenase (ubiquinone) flavoprotein 1	0.0167	1	1
Mycobacterium ulcerans	NADH dehydrogenase I subunit F	0.0167	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0043	0.0958	0.0958
Plasmodium vivax	multidrug resistance protein 1, putative	0.0043	0.0958	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0043	0.0958	0.0958
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0043	0.0958	0.0958

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 3 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 0 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 2 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 0 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 1 week by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 0 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 4 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 0 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 5 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 0 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 6 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 0 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 7 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 13.3 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 8 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 13.3 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 9 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 20 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 10 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 26.6 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 11 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 33.3 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 12 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 46.6 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 13 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (ADMET)	= 60 %	Cytotoxicity against human Raji cells assessed as cell viability at 1000 molar ratio by trypan blue staining method	ChEMBL.	21145626
Activity (functional)	= 60 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 14 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 60 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 15 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 66.6 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 16 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 73.3 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 17 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 80 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 18 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 86.6 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 19 weeks by two-stage carcinogenesis test	ChEMBL.	21145626
Activity (functional)	= 86.6 %	Inhibition of DMBA-initiated/TPA-promoted carcinogenesis in ICR mouse assessed as mouse bearing papillomas at 85 nmol administered 1 hr before TPA treatment measured after 20 weeks by two-stage carcinogenesis test	ChEMBL.	21145626

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: CHEMBL1652562

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1492821