TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 314.339 | Formula: C16H18N4O3
H donors: 1 H acceptors: 4 LogP: 1.45 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#C/C(=[N+](/C(=O)c1ccccc1)\[O-])/C1=NC(N(C1(C)C)O)(C)C
InChi: 1S/C16H18N4O3/c1-15(2)13(18-16(3,4)20(15)23)12(10-17)19(22)14(21)11-8-6-5-7-9-11/h5-9,23H,1-4H3/b19-12+
InChiKey: PWMCYOFPYIWFFO-XDHOZWIPSA-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
Giardia lamblia	Kinase, CMGC CDK	0.0575	0.1794	1
Echinococcus granulosus	SWI:SNF matrix associated	0.126	0.4268	0.4268
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0448	0.1337	0.1337
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1337	0.1337
Trypanosoma cruzi	cdc2-related kinase 1	0.0575	0.1794	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0448	0.1337	0.7452
Trypanosoma cruzi	cdc2-related kinase 3	0.0575	0.1794	1
Echinococcus granulosus	cyclin dependent kinase 1	0.0575	0.1794	0.1794
Loa Loa (eye worm)	hypothetical protein	0.2848	1	1
Leishmania major	hypothetical protein, conserved	0.0448	0.1337	0.7452
Schistosoma mansoni	fusion	0.0448	0.1337	0.1337
Trypanosoma cruzi	hypothetical protein, conserved	0.0448	0.1337	0.7452
Brugia malayi	Protein kinase domain containing protein	0.0575	0.1794	0.3866
Trichomonas vaginalis	CMGC family protein kinase	0.0575	0.1794	0.4204
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.126	0.4268	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0448	0.1337	0.1337
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0575	0.1794	0.1794
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0575	0.1794	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0448	0.1337	0.2881
Loa Loa (eye worm)	brahma associated protein	0.126	0.4268	0.4268
Trypanosoma brucei	cdc2-related kinase 1	0.0575	0.1794	1
Schistosoma mansoni	hypothetical protein	0.126	0.4268	0.4268
Brugia malayi	YY1-associated factor 2	0.0448	0.1337	0.2881
Loa Loa (eye worm)	hypothetical protein	0.1364	0.464	0.464
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.126	0.4268	1
Loa Loa (eye worm)	hypothetical protein	0.0569	0.1772	0.1772
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1337	0.1337
Plasmodium falciparum	protein kinase 5	0.0575	0.1794	0.4204
Echinococcus multilocularis	SWI:SNF matrix associated	0.126	0.4268	0.4268
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.2848	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.126	0.4268	1
Plasmodium vivax	hypothetical protein, conserved	0.126	0.4268	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0448	0.1337	0.2881
Echinococcus granulosus	zinc finger protein Ran binding	0.0448	0.1337	0.1337
Brugia malayi	SWIB/MDM2 domain containing protein	0.126	0.4268	0.9197
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0537	0.1658	0.3573
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.126	0.4268	0.4268
Trypanosoma cruzi	WLM domain containing protein, putative	0.0448	0.1337	0.7452
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0448	0.1337	0.1337
Onchocerca volvulus		0.0448	0.1337	0.3132
Onchocerca volvulus		0.126	0.4268	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.126	0.4268	1
Giardia lamblia	Kinase, CMGC CDK	0.0575	0.1794	1
Chlamydia trachomatis	SWIB complex protein	0.126	0.4268	0.5
Schistosoma mansoni	hypothetical protein	0.0448	0.1337	0.1337
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1337	0.1337
Trypanosoma brucei	cdc2-related kinase 3	0.0575	0.1794	1
Echinococcus granulosus	cyclin dependent kinase	0.0575	0.1794	0.1794
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.126	0.4268	0.4268
Brugia malayi	brahma associated protein 60 kDa	0.126	0.4268	0.9197
Brugia malayi	cell division control protein 2 homolog	0.0575	0.1794	0.3866
Trypanosoma cruzi	hypothetical protein, conserved	0.0448	0.1337	0.7452
Onchocerca volvulus		0.0448	0.1337	0.3132
Echinococcus granulosus	cyclin dependent kinase 5	0.0575	0.1794	0.1794
Trypanosoma cruzi	cdc2-related kinase 3	0.0575	0.1794	1
Leishmania major	hypothetical protein, conserved	0.0448	0.1337	0.7452
Leishmania major	hypothetical protein, conserved	0.0448	0.1337	0.7452
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.126	0.4268	1
Loa Loa (eye worm)	hypothetical protein	0.1364	0.464	0.464
Schistosoma mansoni	TRABID protein (C64 family)	0.0448	0.1337	0.1337
Echinococcus multilocularis	SWI:SNF matrix associated	0.126	0.4268	0.4268
Leishmania major	hypothetical protein, conserved	0.0448	0.1337	0.7452
Brugia malayi	hypothetical protein	0.1364	0.464	1
Brugia malayi	brahma associated protein 60 kDa	0.126	0.4268	0.9197
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0575	0.1794	0.1794
Echinococcus granulosus	ring and YY1 binding protein	0.0448	0.1337	0.1337
Trichomonas vaginalis	CMGC family protein kinase	0.0575	0.1794	0.4204
Schistosoma mansoni	hypothetical protein	0.126	0.4268	0.4268
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.126	0.4268	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0448	0.1337	0.7452
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0575	0.1794	1
Echinococcus multilocularis	ring and YY1 binding protein	0.0448	0.1337	0.1337
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0448	0.1337	0.3132
Trypanosoma cruzi	WLM domain containing protein, putative	0.0448	0.1337	0.7452
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0448	0.1337	0.7452
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0448	0.1337	0.7452
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.2848	1	1
Schistosoma mansoni	brg-1 associated factor	0.126	0.4268	0.4268
Trypanosoma cruzi	hypothetical protein, conserved	0.0448	0.1337	0.7452
Chlamydia trachomatis	DNA topoisomerase I	0.126	0.4268	0.5
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0575	0.1794	0.156
Schistosoma mansoni	zinc finger protein	0.0448	0.1337	0.1337
Schistosoma mansoni	serine/threonine protein kinase	0.0575	0.1794	0.1794
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0448	0.1337	0.2881
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0575	0.1794	0.1794
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1337	0.1337
Loa Loa (eye worm)	hypothetical protein	0.0448	0.1337	0.1337
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0575	0.1794	0.1794
Onchocerca volvulus		0.0448	0.1337	0.3132
Entamoeba histolytica	cell division protein kinase 2, putative	0.0575	0.1794	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0448	0.1337	0.3132
Trichomonas vaginalis	CMGC family protein kinase	0.0575	0.1794	0.4204
Trypanosoma brucei	hypothetical protein, conserved	0.0448	0.1337	0.7452
Loa Loa (eye worm)	cyclin domain-containing protein	0.0537	0.1658	0.1658
Echinococcus multilocularis	cyclin dependent kinase	0.0575	0.1794	0.1794
Echinococcus multilocularis	cyclin dependent kinase 1	0.0575	0.1794	0.1794
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0448	0.1337	0.7452
Onchocerca volvulus		0.0448	0.1337	0.3132
Schistosoma mansoni	serine/threonine protein kinase	0.0575	0.1794	0.1794
Entamoeba histolytica	cell division protein kinase 2, putative	0.0575	0.1794	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.0575	0.1794	0.1794
Trypanosoma cruzi	cdc2-related kinase 1	0.0575	0.1794	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.126	0.4268	0.4268
Leishmania major	hypothetical protein, conserved	0.0448	0.1337	0.7452
Echinococcus multilocularis	zinc finger protein Ran binding	0.0448	0.1337	0.1337
Echinococcus multilocularis	cyclin dependent kinase 1	0.0575	0.1794	0.1794
Schistosoma mansoni	RNA binding protein	0.0448	0.1337	0.1337
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0448	0.1337	0.7452
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0448	0.1337	0.7452
Schistosoma mansoni	hypothetical protein	0.126	0.4268	0.4268
Trypanosoma brucei	hypothetical protein, conserved	0.0448	0.1337	0.7452
Echinococcus granulosus	Zinc finger RanBP2 type	0.0448	0.1337	0.1337
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.126	0.4268	0.4268
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0448	0.1337	0.2881

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1983121

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 1603192