TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 220.271 | Formula: C11H16N4O
H donors: 1 H acceptors: 1 LogP: 2.27 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(N(/N=N/c1ccc(cc1)C(=O)N)C)C
InChi: 1S/C11H16N4O/c1-8(2)15(3)14-13-10-6-4-9(5-7-10)11(12)16/h4-8H,1-3H3,(H2,12,16)/b14-13+
InChiKey: RXYAEHSXNHSVJE-BUHFOSPRSA-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
Leishmania major	hypothetical protein, conserved	0.025	0	0.5
Mycobacterium ulcerans	esterase LipO	0.025	0	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipF	0.025	0	0.5
Mycobacterium ulcerans	membrane-bound esterase LipM	0.025	0	0.5
Mycobacterium tuberculosis	Possible esterase LipW	0.025	0	0.5
Mycobacterium tuberculosis	Putative acetyl hydrolase MbtJ	0.025	0	0.5
Mycobacterium tuberculosis	Probable non lipolytic carboxylesterase NlhH	0.025	0	0.5
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9D	0.025	0	0.5
Mycobacterium tuberculosis	Probable carboxylesterase LipQ	0.025	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.025	0	0.5
Mycobacterium ulcerans	lipase LipH	0.025	0	0.5
Trypanosoma cruzi	Alpha/beta hydrolase domain-containing protein	0.025	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.025	0	0.5
Mycobacterium tuberculosis	Probable esterase LipM	0.025	0	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	1.4762	1	1
Mycobacterium ulcerans	acetyl hydrolase MbtJ	0.025	0	0.5
Mycobacterium ulcerans	lipase LipU	0.025	0	0.5
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.025	0	0.5
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.025	0	0.5
Echinococcus multilocularis	hormone sensitive lipase	1.4762	1	0.5
Mycobacterium tuberculosis	Possible lipase LipU	0.025	0	0.5
Mycobacterium tuberculosis	Probable esterase LipC	0.025	0	0.5
Trichomonas vaginalis	Esterase, putative	0.025	0	0.5
Trichomonas vaginalis	Esterase, putative	0.025	0	0.5
Mycobacterium leprae	Possible lipase LipU	0.025	0	0.5
Loa Loa (eye worm)	hypothetical protein	1.4762	1	1
Leishmania major	ecotin, putative	0.025	0	0.5
Mycobacterium tuberculosis	Probable lipase/esterase LipN	0.025	0	0.5
Mycobacterium ulcerans	esterase LipW	0.025	0	0.5
Mycobacterium ulcerans	lipase/esterase LipN	0.025	0	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	1.4762	1	1
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.025	0	0.5
Mycobacterium tuberculosis	Probable acetyl-hydrolase/esterase LipR	0.025	0	0.5
Mycobacterium tuberculosis	Probable esterase LipO	0.025	0	0.5
Onchocerca volvulus		0.025	0	0.5
Brugia malayi	aryl-acylamidase	0.025	0	0.5
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	1.4762	1	1
Trypanosoma brucei	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.025	0	0.5
Mycobacterium ulcerans	esterase LipC	0.025	0	0.5
Mycobacterium ulcerans	lipase LipU	0.025	0	0.5
Mycobacterium ulcerans	carboxylesterase LipQ	0.025	0	0.5
Mycobacterium ulcerans	esterase/lipase	0.025	0	0.5
Treponema pallidum	N-acetylphosphinothricin-tripetide-deacetylase	0.025	0	0.5
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.025	0	0.5
Mycobacterium ulcerans	lipase LipI	0.025	0	0.5
Mycobacterium tuberculosis	Probable lipase LipH	0.025	0	0.5
Trichomonas vaginalis	Esterase, putative	0.025	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Cmax (functional)	= 0.458 uM-1 kg-1	Compound is evaluated for maximum percentage of (Cmax) increase in life span (ILS) in tumor bearing mice	ChEMBL.	6737430
Cmax (functional)	= 0.458 uM-1 kg-1	Compound is evaluated for maximum percentage of (Cmax) increase in life span (ILS) in tumor bearing mice	ChEMBL.	6737430
Increase (functional)	= -60 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 400 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= -60 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 400 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= -10 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 200 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= -10 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 200 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= 21 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 12.5 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= 21 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 12.5 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= 41 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 100 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= 41 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 100 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= 45 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 50 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= 45 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 50 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= 52 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 25 mg/kg , daily x 5	ChEMBL.	6737430
Increase (functional)	= 52 %	Antitumor activity of the compound is evaluated as the percent increase in lifespan of TLX/5 tumor bearing animals at 25 mg/kg , daily x 5	ChEMBL.	6737430
logP (ADMET)	= 2	Partition coefficient (logP)	ChEMBL.	6737430

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: CHEMBL354286

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 301591