TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 258.231 | Formula: C9H14N4O5
H donors: 5 H acceptors: 5 LogP: -2.3 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1O[C@H]([C@H]([C@@H]1O)O)n1cc(c(n1)C(=O)N)N
InChi: 1S/C9H14N4O5/c10-3-1-13(12-5(3)8(11)17)9-7(16)6(15)4(2-14)18-9/h1,4,6-7,9,14-16H,2,10H2,(H2,11,17)/t4-,6+,7?,9-/m1/s1
InChiKey: IYDPATBEXYOECS-JHHCQCNTSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Mycobacterium ulcerans	lipase LipI	0.0021	0.0094	1
Brugia malayi	Papain family cysteine protease containing protein	0.0019	0.0078	0.2276
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0078	0.2276
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0078	0.8303
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0021	0.0094	0.1786
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.0021	0.0094	1
Loa Loa (eye worm)	ctsf protein	0.0019	0.0078	0.0051
Mycobacterium ulcerans	hypothetical protein	0.0021	0.0094	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0078	0.8303
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0513	1
Brugia malayi	aryl-acylamidase	0.0021	0.0094	0.2762
Mycobacterium tuberculosis	Putative acetyl hydrolase MbtJ	0.0021	0.0094	1
Mycobacterium ulcerans	acetyl hydrolase MbtJ	0.0021	0.0094	1
Echinococcus multilocularis	cysteine protease	0.0019	0.0078	0.0078
Trichomonas vaginalis	Esterase, putative	0.0021	0.0094	1
Entamoeba histolytica	cysteine protease, putative	0.0019	0.0078	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0067	0.0462	0.8997
Trypanosoma cruzi	major cysteine proteinase, putative	0.0057	0.0387	0.7525
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0013	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0078	0.0051
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0019	0.0078	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.1245	1	1
Onchocerca volvulus		0.0021	0.0094	1
Echinococcus granulosus	cathepsin L	0.001	0.0003	0.0003
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0078	0.7615
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.1245	1	1
Mycobacterium ulcerans	esterase LipC	0.0021	0.0094	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0902	0.7224	0.7224
Mycobacterium ulcerans	membrane-bound esterase LipM	0.0021	0.0094	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0078	0.2276
Onchocerca volvulus		0.0019	0.0078	0.7615
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0019	0.0078	1
Mycobacterium tuberculosis	Probable esterase LipO	0.0021	0.0094	1
Echinococcus granulosus	cathepsin l1	0.0013	0.0027	0.0027
Echinococcus granulosus	cathepsin l1	0.0019	0.0078	0.0078
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0078	0.0078
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9D	0.0021	0.0094	0.1786
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0019	0.0078	0.0078
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0003	0.0353
Mycobacterium tuberculosis	Probable non lipolytic carboxylesterase NlhH	0.0021	0.0094	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0003	0.0353
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0078	0.2276
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0078	0.2276
Mycobacterium ulcerans	esterase/lipase	0.0021	0.0094	1
Plasmodium vivax	vivapain-2	0.0019	0.0078	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Plasmodium vivax	vivapain-2	0.0019	0.0078	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.001	0.0003	0.0003
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0019	0.0078	0.0051
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.001	0.0003	0.0003
Loa Loa (eye worm)	ammd protein	0.0021	0.0094	0.0067
Echinococcus multilocularis	cysteine protease	0.0019	0.0078	0.0078
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0019	0.0078	0.0051
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0078	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0078	0.0078
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Trypanosoma brucei	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0021	0.0094	0.1786
Entamoeba histolytica	cysteine proteinase, putative	0.0013	0.0027	0.3182
Mycobacterium tuberculosis	Probable lipase/esterase LipN	0.0021	0.0094	1
Trichomonas vaginalis	Esterase, putative	0.0021	0.0094	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0019	0.0078	0.0078
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.001	0.0003	0.0003
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0078	0.7615
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0021	0.0094	0.1786
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0333	0.0333
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0078	0.0078
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0513	1
Mycobacterium tuberculosis	Probable esterase/lipase LipF	0.0021	0.0094	1
Leishmania major	ecotin, putative	0.0021	0.0094	0.0368
Trypanosoma cruzi	Alpha/beta hydrolase domain-containing protein	0.0021	0.0094	0.1786
Trypanosoma cruzi	cruzipain precursor, putative	0.0073	0.0513	1
Mycobacterium tuberculosis	Probable esterase LipM	0.0021	0.0094	1
Onchocerca volvulus		0.0019	0.0078	0.7615
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0078	0.2276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Mycobacterium tuberculosis	Possible lipase LipU	0.0021	0.0094	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0333	0.0333
Mycobacterium ulcerans	esterase LipO	0.0021	0.0094	1
Onchocerca volvulus		0.0019	0.0078	0.7615
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0078	0.0078
Mycobacterium ulcerans	carboxylesterase LipQ	0.0021	0.0094	1
Mycobacterium tuberculosis	Probable esterase LipC	0.0021	0.0094	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0333	0.0333
Mycobacterium ulcerans	esterase LipW	0.0021	0.0094	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0027	0.2883
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Leishmania major	cathepsin L-like protease	0.0073	0.0513	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Mycobacterium tuberculosis	Probable acetyl-hydrolase/esterase LipR	0.0021	0.0094	1
Loa Loa (eye worm)	hypothetical protein	0.1245	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0078	0.0078
Mycobacterium tuberculosis	Probable lipase LipH	0.0021	0.0094	1
Trichomonas vaginalis	conserved hypothetical protein	0.0021	0.0094	1
Echinococcus multilocularis	cathepsin L	0.001	0.0003	0.0003
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0333	0.0333
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0019	0.0078	1
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0078	1
Mycobacterium tuberculosis	Possible esterase LipW	0.0021	0.0094	1
Onchocerca volvulus	Cathepsin F homolog	0.0019	0.0078	0.7615
Onchocerca volvulus		0.0019	0.0078	0.7615
Echinococcus granulosus	cysteine protease	0.001	0.0003	0.0003
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0013	0.0027	0.0724
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0078	0.0078
Mycobacterium leprae	Possible lipase LipU	0.0021	0.0094	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0333	0.0333
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.0009	0	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0513	1
Loa Loa (eye worm)	aryl-acylamidase	0.0021	0.0094	0.0067
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.0021	0.0094	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Leishmania major	cathepsin L-like protease	0.0073	0.0513	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0078	0.8303
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0021	0.0094	0.0094
Mycobacterium ulcerans	lipase LipH	0.0021	0.0094	1
Mycobacterium tuberculosis	Probable carboxylesterase LipQ	0.0021	0.0094	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0333	0.0306
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Loa Loa (eye worm)	cysteine protease	0.0019	0.0078	0.0051
Loa Loa (eye worm)	fibroinase	0.0019	0.0078	0.0051
Leishmania major	hypothetical protein, conserved	0.0021	0.0094	0.0368
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0027	0.0724
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0078	0.8303
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0333	0.0333
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0027	0.2883
Brugia malayi	cathepsin L-like precursor	0.0013	0.0027	0.0724
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.0513	1
Leishmania major	cathepsin L-like protease	0.0073	0.0513	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.1245	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0019	0.0078	0.1472
Treponema pallidum	N-acetylphosphinothricin-tripetide-deacetylase	0.0021	0.0094	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0078	0.2276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Esterase, putative	0.0021	0.0094	1
Onchocerca volvulus		0.0019	0.0078	0.7615
Echinococcus granulosus	cathepsin L cysteine protease	0.001	0.0003	0.0003
Onchocerca volvulus		0.0019	0.0078	0.7615
Mycobacterium ulcerans	lipase LipU	0.0021	0.0094	1
Mycobacterium ulcerans	lipase LipU	0.0021	0.0094	1
Echinococcus multilocularis	hormone sensitive lipase	0.1245	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0078	0.8303
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0333	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0078	0.8303
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0333	0.0333
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0078	0.8303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0078	0.8303
Mycobacterium ulcerans	lipase/esterase LipN	0.0021	0.0094	1
Onchocerca volvulus		0.0019	0.0078	0.7615
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0027	0.0724

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 1830 uM	Concentration of compound required to reduce by 50% the number of herpes simplex virus (HSV-1) plaques in vero cells	ChEMBL.	1548681
ED50 (functional)	> 1830 uM	Concentration of compound required to reduce by 50% the number of african swine fever virus (ASFV) plaques in vero cells	ChEMBL.	1548681
ED50 (functional)	> 1830 uM	Concentration of compound required to reduce by 50% the number of polio virus plaques in vero cells	ChEMBL.	1548681
ED50 (functional)	> 1830 uM	Concentration of compound required to reduce by 50% the number of coxsackie virus plaques in vero cells	ChEMBL.	1548681
ED50 (functional)	> 1830 uM	Concentration of compound required to reduce by 50% the number of vesicular stomatitis virus (VSV) plaques in vero cells	ChEMBL.	1548681
ED90 (functional)	> 320 uM	Effective dose of the compound which reduces the HIV-1 yield in C8166 cells by 90%	ChEMBL.	1548681
ID50 (functional)	= 320 uM	Compound concentration required to reduce by 50% the number of T-C8166 lymphoblastoid cells after three cell cycles	ChEMBL.	1548681
ID50 (functional)	= 470 uM	Compound concentration required to reduce by 50% the number of T-MT4 lymphoblastoid cells after three cell cycles	ChEMBL.	1548681
ID50 (functional)	= 550 uM	Compound concentration required to reduce by 50% the number of H9 cells chronically infected with the HIV-1 (H9/IIIB) after three cell cycles	ChEMBL.	1548681
ID50 (functional)	= 580 uM	Compound concentration required to reduce by 50% the number of T-H9 lymphoblastoid cells after three cell cycles	ChEMBL.	1548681
ID50 (functional)	= 1280 uM	Compound concentration required to reduce by 50% the number of human B (Raji)cells after three cell cycles	ChEMBL.	1548681
ID50 (functional)	> 1830 uM	Compound concentration required to reduce by 50% the number of fibroblast-like cells (Vero) after three cell cycles	ChEMBL.	1548681
ID50 (functional)	> 1830 uM	Compound concentration required to reduce by 50% the number of murine lymphocytic leukemia (L1210) cells after three cell cycles	ChEMBL.	1548681

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: 388206

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 303221