TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.377 | Formula: C18H21N3O4
H donors: 1 H acceptors: 4 LogP: 0.02 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc2c(c1)C(N1CCN(CC1=O)C(=O)C)[C@@H](C(O2)(C)C)O
InChi: 1S/C18H21N3O4/c1-11(22)20-6-7-21(15(23)10-20)16-13-8-12(9-19)4-5-14(13)25-18(2,3)17(16)24/h4-5,8,16-17,24H,6-7,10H2,1-3H3/t16?,17-/m0/s1
InChiKey: LLRGUPFPLHFOKJ-DJNXLDHESA-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
Echinococcus multilocularis	peregrin	0.0087	0.0079	0.0074
Onchocerca volvulus		0.0213	0.0397	0.3837
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0213	0.0397	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0213	0.0397	0.0392
Loa Loa (eye worm)	jmjC domain-containing protein	0.0106	0.0126	0.012
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0213	0.0397	0.3476
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0397
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0087	0.0079	0.0074
Toxoplasma gondii	aminopeptidase N protein	0.0213	0.0397	1
Entamoeba histolytica	proteasome subunit beta type 1, putative	0.013	0.0187	0.2419
Echinococcus multilocularis	geminin	0.0343	0.0724	0.0719
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0106	0.0126	0.012
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.0578	0.5356
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.0578	0.5356
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0081	0.0062	0.0062
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0213	0.0397	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.0237	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0299	0.0613	0.0608
Giardia lamblia	Fructose-bisphosphate aldolase	0.0285	0.0578	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0392
Trichomonas vaginalis	set domain proteins, putative	0.0462	0.1026	1
Plasmodium vivax	hypothetical protein, conserved	0.0087	0.0079	0.1882
Brugia malayi	PHD-finger family protein	0.0087	0.0079	0.0163
Brugia malayi	hypothetical protein	0.1846	0.4521	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0087	0.0079	0.0074
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0213	0.0397	1
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0213	0.0397	1
Schistosoma mansoni	hypothetical protein	0.0343	0.0724	0.0719
Loa Loa (eye worm)	proteasome subunit beta type 1	0.013	0.0187	0.0181
Echinococcus multilocularis	aminopeptidase N	0.0213	0.0397	0.0392
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0167	0.0281	0.3294
Echinococcus multilocularis	lysine specific demethylase 5A	0.0106	0.0126	0.012
Toxoplasma gondii	aminopeptidase N, putative	0.0213	0.0397	1
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0213	0.0397	0.0392
Entamoeba histolytica	aminopeptidase, putative	0.0213	0.0397	0.6491
Trypanosoma brucei	Aminopeptidase M1, putative	0.0213	0.0397	1
Loa Loa (eye worm)	hypothetical protein	0.0299	0.0613	0.0608
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0213	0.0397	1
Echinococcus granulosus	aminopeptidase N	0.0213	0.0397	0.0397
Toxoplasma gondii	PHD-finger domain-containing protein	0.0087	0.0079	0.1882
Brugia malayi	hypothetical protein	0.0213	0.0397	0.0867
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0286	0.0582	0.0582
Leishmania major	proteasome beta 5 subunit, putative	0.0167	0.0281	0.654
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0392
Toxoplasma gondii	proteasome subunit beta type, putative	0.0167	0.0281	0.7038
Brugia malayi	Peptidase family M1 containing protein	0.0213	0.0397	0.0867
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.0578	0.5356
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0397
Brugia malayi	proteasome subunit beta type 1	0.013	0.0187	0.0401
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0213	0.0397	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0213	0.0397	0.0392
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.0578	0.5356
Echinococcus granulosus	peregrin	0.0087	0.0079	0.0079
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0167	0.0281	0.4245
Toxoplasma gondii	proteasome subunit beta type 1, putative	0.013	0.0187	0.4629
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0167	0.0281	0.654
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0213	0.0397	1
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.013	0.0187	0.0181
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.0426	1
Mycobacterium ulcerans	proteasome PrcB	0.0167	0.0281	0.3799
Plasmodium falciparum	phd finger protein, putative	0.0087	0.0079	0.0518
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0213	0.0397	1
Echinococcus multilocularis	jumonji domain containing protein	0.0122	0.0166	0.016
Loa Loa (eye worm)	hypothetical protein	0.0463	0.1027	0.1022
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0213	0.0397	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0213	0.0397	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0299	0.0613	0.0608
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.0578	0.5356
Plasmodium vivax	proteasome subunit beta type-1, putative	0.013	0.0187	0.4629
Trypanosoma brucei	Aminopeptidase M1, putative	0.0213	0.0397	1
Onchocerca volvulus		0.0462	0.1026	1
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0213	0.0397	0.0392
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0286	0.0582	0.0577
Loa Loa (eye worm)	norepinephrine transporter	0.0299	0.0613	0.0608
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0213	0.0397	0.3476
Brugia malayi	Proteasome A-type and B-type family protein	0.0167	0.0281	0.061
Brugia malayi	proteasome subunit beta type 2	0.0081	0.0062	0.0125
Echinococcus granulosus	proteasome prosome macropain	0.0167	0.0281	0.0281
Onchocerca volvulus		0.0299	0.0613	0.5954
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.0153	0.0147
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.0578	0.5356
Giardia lamblia	PHD finger protein 15	0.0087	0.0079	0.0336
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0081	0.0062	0.1439
Brugia malayi	hypothetical protein	0.0213	0.0397	0.0867
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.013	0.0187	0.0187
Onchocerca volvulus		0.0213	0.0397	0.3837
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0213	0.0397	0.0392
Echinococcus granulosus	histone lysine methyltransferase setb	0.0058	0.0005	0.0005
Schistosoma mansoni	sodium/chloride dependent transporter	0.0299	0.0613	0.0608
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0392
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0397
Treponema pallidum	sodium- and chloride- dependent transporter	0.0299	0.0613	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0406	0.0884	0.0879
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0397
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0397
Schistosoma mansoni	hypothetical protein	0.0087	0.0079	0.0074
Plasmodium falciparum	proteasome subunit beta type-1, putative	0.013	0.0187	0.3727
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.0578	0.5356
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0392
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0167	0.0281	0.654
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0213	0.0397	1
Brugia malayi	Peptidase family M1 containing protein	0.0213	0.0397	0.0867
Plasmodium falciparum	proteasome subunit beta type-5	0.0167	0.0281	0.654
Brugia malayi	Peptidase family M1 containing protein	0.0213	0.0397	0.0867
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0167	0.0281	1
Echinococcus multilocularis	serotonin transporter	0.0299	0.0613	0.0608
Toxoplasma gondii	PHD-finger domain-containing protein	0.0087	0.0079	0.1882
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0213	0.0397	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0213	0.0397	1
Giardia lamblia	Proteasome subunit beta type 1	0.013	0.0187	0.2419
Brugia malayi	jmjC domain containing protein	0.0106	0.0126	0.0266
Onchocerca volvulus		0.0213	0.0397	0.3837
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.0578	0.5356
Onchocerca volvulus	Alhambra homolog	0.0087	0.0079	0.0722
Loa Loa (eye worm)	aminopeptidase N	0.0213	0.0397	0.0392
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0285	0.0578	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0087	0.0079	0.0079
Brugia malayi	TATA binding protein associated factor	0.0213	0.0397	0.0867
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.013	0.0187	0.3727
Brugia malayi	Bromodomain containing protein	0.0087	0.0079	0.0163
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0167	0.0281	0.2274
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0397
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0167	0.0281	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0213	0.0397	0.0392
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0213	0.0397	1
Echinococcus granulosus	geminin	0.0343	0.0724	0.0724
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0081	0.0062	0.0056
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0167	0.0281	0.0276
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0081	0.0062	0.0056
Brugia malayi	Dopamine receptor protein 1	0.0463	0.1027	0.2263
Echinococcus granulosus	serotonin transporter	0.0299	0.0613	0.0613
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0167	0.0281	0.0276
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.0153	0.0147
Loa Loa (eye worm)	TATA binding protein associated factor	0.0213	0.0397	0.0392
Trypanosoma brucei	proteasome beta 6 subunit	0.013	0.0187	0.3727
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0213	0.0397	1
Loa Loa (eye worm)	hypothetical protein	0.0213	0.0397	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0079	0.0074
Leishmania major	proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative	0.013	0.0187	0.3727
Brugia malayi	Pre-SET motif family protein	0.0406	0.0884	0.1947
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0299	0.0613	0.1346
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0285	0.0578	1
Trypanosoma brucei	aminopeptidase, putative	0.0213	0.0397	1
Trypanosoma cruzi	aminopeptidase, putative	0.0213	0.0397	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0213	0.0397	0.0392
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.4015	1	1
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0167	0.0281	0.4245
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.013	0.0187	0.3727
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.013	0.0187	0.0181
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0081	0.0062	0.0056
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.4015	1	1
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0167	0.0281	0.7038
Toxoplasma gondii	aminopeptidase n, putative	0.0213	0.0397	1
Loa Loa (eye worm)	PHD-finger family protein	0.0087	0.0079	0.0074
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0213	0.0397	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0213	0.0397	0.0392
Echinococcus granulosus	jumonji domain containing protein	0.0122	0.0166	0.0166
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.013	0.0187	0.1296
Loa Loa (eye worm)	hypothetical protein	0.0299	0.0613	0.0608
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0081	0.0062	0.1439
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0299	0.0613	0.0608
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0213	0.0397	1
Brugia malayi	MH2 domain containing protein	0.0117	0.0153	0.0326
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0213	0.0397	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0181	0.0314	0.0309
Trypanosoma cruzi	aminopeptidase, putative	0.0213	0.0397	1
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.4015	1	1
Brugia malayi	jmjC domain containing protein	0.0286	0.0582	0.1276
Loa Loa (eye worm)	serotonin transporter b	0.0299	0.0613	0.0608
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0167	0.0281	0.654
Schistosoma mansoni	hypothetical protein	0.0343	0.0724	0.0719
Schistosoma mansoni	jumonji domain containing protein	0.0228	0.0433	0.0428
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0106	0.0126	0.012
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0081	0.0062	0.0056
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0213	0.0397	0.3476
Echinococcus granulosus	lysine specific demethylase 5A	0.0106	0.0126	0.0126

Activities

Activity type	Activity value	Assay description	Source	Reference
Max fall in blood pressure (functional)	= 17 %	Maximum fall in blood pressure was evaluated at an oral dose of 1.0 mg/kg in (SHR) spontaneous hypertensive rats	ChEMBL.	3783581
Max fall in blood pressure (functional)	= 23 %	Maximum fall in blood pressure was evaluated at an oral dose of 3.0 mg/kg in (SHR)spontaneous hypertensive rats	ChEMBL.	3783581

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: CHEMBL71094

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 115163