TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 203.24 | Formula: C11H13N3O
H donors: 2 H acceptors: 1 LogP: 0.53 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)NC1=NC(CN1)c1ccccc1
InChi: 1S/C11H13N3O/c1-8(15)13-11-12-7-10(14-11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,12,13,14,15)
InChiKey: OMRPSBQAZDZKIO-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

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
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0468	0.0453
Schistosoma mansoni	hypothetical protein	0.0193	0.3333	0.3333
Echinococcus multilocularis	geminin	0.0193	0.3333	0.3333
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.0468	0.0453
Toxoplasma gondii	adenosylhomocysteinase, putative	0.0497	1	1
Schistosoma mansoni	adenosylhomocysteinase	0.0421	0.8323	0.8323
Brugia malayi	cathepsin L-like precursor	0.0042	0.0016	0.0016
Mycobacterium ulcerans	S-adenosyl-L-homocysteine hydrolase	0.0497	1	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0468	0.0453
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0497	1	1
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0497	1	1
Loa Loa (eye worm)	ctsf protein	0.0062	0.0468	0.0453
Onchocerca volvulus		0.0062	0.0468	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0062	0.0468	0.0453
Echinococcus multilocularis	adenosylhomocysteinase	0.0497	1	1
Brugia malayi	Cathepsin L-like precursor	0.0062	0.0468	0.0468
Onchocerca volvulus		0.0062	0.0468	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.0468	0.0453
Onchocerca volvulus		0.0062	0.0468	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0244	0.0244
Schistosoma mansoni	cathepsin F (C01 family)	0.0062	0.0468	0.0468
Entamoeba histolytica	cysteine protease, putative	0.0062	0.0468	0.0468
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0244	0.0244
Trypanosoma brucei	S-adenosylhomocysteine hydrolase, putative	0.0497	1	1
Mycobacterium tuberculosis	Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase)	0.0497	1	0.5
Echinococcus granulosus	cathepsin l1	0.0062	0.0468	0.0468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Entamoeba histolytica	cysteine proteinase, putative	0.0062	0.0468	0.0468
Brugia malayi	Cathepsin L-like precursor	0.0042	0.0016	0.0016
Toxoplasma gondii	S-Adenosyl homocysteine hydrolase	0.0497	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0062	0.0468	0.0453
Echinococcus granulosus	adenosylhomocysteinase	0.0497	1	1
Leishmania major	S-adenosylhomocysteine hydrolase	0.0497	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0062	0.0468	0.0453
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.0468	0.0453
Echinococcus granulosus	geminin	0.0193	0.3333	0.3333
Schistosoma mansoni	hypothetical protein	0.0193	0.3333	0.3333
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0062	0.0468	0.0468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Echinococcus multilocularis	cysteine protease	0.0062	0.0468	0.0468
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0062	0.0468	0.0468
Echinococcus multilocularis	cathepsin L cysteine protease	0.0062	0.0468	0.0468
Onchocerca volvulus		0.0062	0.0468	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0062	0.0468	0.0453
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Entamoeba histolytica	cysteine proteinase, putative	0.0042	0.0016	0.0016
Schistosoma mansoni	adenosylhomocysteinase	0.0339	0.652	0.652
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Schistosoma mansoni	adenosylhomocysteinase	0.0497	1	1
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0497	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0062	0.0468	0.0468
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0062	0.0468	0.0468
Brugia malayi	Cathepsin L-like precursor	0.0042	0.0016	0.0016
Loa Loa (eye worm)	fibroinase	0.0062	0.0468	0.0453
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.0468	0.0453
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0062	0.0468	0.0468
Brugia malayi	Cathepsin L-like precursor	0.0062	0.0468	0.0468
Brugia malayi	Cathepsin L-like precursor	0.0062	0.0468	0.0468
Plasmodium vivax	adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative	0.0497	1	1
Entamoeba histolytica	adenosylhomocysteinase, putative	0.0497	1	1
Brugia malayi	Cathepsin L-like precursor	0.0062	0.0468	0.0468
Onchocerca volvulus		0.0062	0.0468	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0062	0.0468	0.0468
Brugia malayi	Cathepsin L-like precursor	0.0062	0.0468	0.0468
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.0468	0.0453
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0244	0.0244
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0468	0.0453
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Echinococcus multilocularis	cathepsin L cysteine protease	0.0062	0.0468	0.0468
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0172	0.2864	0.2853
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0468	0.0453
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0244	0.0244
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0244	0.0244
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Mycobacterium leprae	putative S-adenosyl-L-homocysteine hydrolase SahH	0.0497	1	0.5
Onchocerca volvulus		0.0062	0.0468	1
Loa Loa (eye worm)	adenosylhomocysteinase	0.0497	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Entamoeba histolytica	cysteine proteinase, putative	0.0062	0.0468	0.0468
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0497	1	1
Echinococcus granulosus	cathepsin l1	0.0042	0.0016	0.0016
Onchocerca volvulus	Cathepsin L homolog	0.0062	0.0468	1
Echinococcus multilocularis	cysteine protease	0.0062	0.0468	0.0468
Brugia malayi	Cathepsin L-like precursor	0.0062	0.0468	0.0468
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.0468	0.0453
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0244	0.0228
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Schistosoma mansoni	cathepsin F (C01 family)	0.0042	0.0016	0.0016
Trypanosoma cruzi	cruzipain precursor, putative	0.0062	0.0468	0.0453
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0244	0.0244
Schistosoma mansoni	adenosylhomocysteinase	0.0421	0.8323	0.8323
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Onchocerca volvulus		0.0062	0.0468	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.0468	0.0453
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0468	0.0453
Onchocerca volvulus	Cathepsin L homolog	0.0062	0.0468	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0042	0.0016	0.0016
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.0468	0.0453
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0244	0.0244
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.0468	0.0453
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0244	0.0244
Plasmodium falciparum	adenosylhomocysteinase	0.0497	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0062	0.0468	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0062	0.0468	0.0453
Schistosoma mansoni	adenosylhomocysteinase	0.0421	0.8323	0.8323
Loa Loa (eye worm)	cysteine protease	0.0062	0.0468	0.0453

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 1.3 mg kg-1	Inhibition of radioactive NE [3H]-Norepinephrine uptake into mouse heart	ChEMBL.	6716399
ED50 (functional)	= 1.3 mg kg-1	Inhibition of radioactive NE [3H]-Norepinephrine uptake into mouse heart	ChEMBL.	6716399
ED50 (functional)	= 54 mg kg-1	Compound was evaluated for maximal electroshock antagonism (MES) against mice	ChEMBL.	6716399
ED50 (functional)	= 54 mg kg-1	Compound was evaluated for maximal electroshock antagonism (MES) against mice	ChEMBL.	6716399
ED50 (functional)	= 111 mg kg-1	Evaluated in vivo for reserpine hypothermia after oral administration of the compound in mouse. Minimum active dose was reported	ChEMBL.	6716399
ED50 (functional)	= 111 mg kg-1	Evaluated in vivo for reserpine hypothermia after oral administration of the compound in mouse. Minimum active dose was reported	ChEMBL.	6716399
HYPO (functional)	= 0 mg kg-1	Evaluated for antagonism of reserpine induced hypothermia; 0.5-2.5 mg/kg	ChEMBL.	6716399
IC50 (functional)	> 10000000000 M	Inhibition of the 5-HT [14C]-5-HT) uptake by rat brain slices In vitro	ChEMBL.	6716399
IC50 (functional)	= 16000000000 M	Inhibition of the NE [3H]-Norepinephrine uptake by rat brain slices In vitro	ChEMBL.	6716399
LD50 (functional)	= 303 mg kg-1	Compound was evaluated for lethal dose in mouse in groups of ten	ChEMBL.	6716399
LD50 (functional)	= 303 mg kg-1	Compound was evaluated for lethal dose in mouse in groups of ten	ChEMBL.	6716399
Log k' (ADMET)	= 0.19	HPLC capacity factor (k')	ChEMBL.	6716399
Mouse behavior activity (functional)	0	Mouse behavior activity was determined; Stimulant-Depressant Weak	ChEMBL.	6716399
Reserpine hypothermia (functional)	= 1.25	Reserpine hypothermia antagonism in mouse administered perorally with 5 mg/kg of reserpine 2 hour prior to test compound administration	ChEMBL.	6716399

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: CHEMBL348063

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 270897