TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 334.374 | Formula: C15H22N6O3
H donors: 5 H acceptors: 5 LogP: -2.27 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nc(O)c2c(n1)NCC(=N2)CCNC1CCC(CC1)C(=O)O
InChi: 1S/C15H22N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h8-9,17H,1-7H2,(H,23,24)(H4,16,18,20,21,22)
InChiKey: AMYNMMKVAKAUJD-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
Leishmania major	hypothetical protein, conserved	0.0059	0.0206	0.2326
Toxoplasma gondii	subtilisin SUB12	0.0046	0.0099	0.0439
Schistosoma mansoni	hypothetical protein	0.0055	0.0177	0.017
Loa Loa (eye worm)	calpain family protein 1	0.0055	0.0174	0.0563
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0139	0.0861	0.7543
Echinococcus multilocularis	Furin 1	0.0067	0.0276	0.0665
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0413	0.3095	0.309
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0173	0.1139	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0173	0.1139	1
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0229	0.1595	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0285	0.205	0.6624
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0007	0.0023
Echinococcus granulosus	tissue type plasminogen activator	0.0059	0.0206	0.0491
Giardia lamblia	Cathepsin B precursor	0.0139	0.0861	1
Giardia lamblia	High cysteine membrane protein Group 2	0.0106	0.0591	0.6048
Onchocerca volvulus		0.0034	0.0007	0.0051
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0413	0.3095	1
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0007	0.0023
Onchocerca volvulus	Cathepsin L homolog	0.0034	0.0007	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0201	0.1367	0.4418
Echinococcus granulosus	calpain A	0.0057	0.0195	0.0464
Onchocerca volvulus		0.0034	0.0007	0.0051
Loa Loa (eye worm)	fibroinase	0.0034	0.0007	0.0023
Schistosoma mansoni	hypothetical protein	0.0059	0.0206	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0007	0.0023
Brugia malayi	cathepsin B-like cysteine proteinase	0.0413	0.3095	1
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0007	0.0023
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0206	0.0643
Onchocerca volvulus		0.0034	0.0006	0.0043
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Brugia malayi	celfurPC protein	0.023	0.1601	0.5173
Echinococcus granulosus	cathepsin b	0.0413	0.3095	0.7638
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0055	0.0177	0.15
Onchocerca volvulus	Cathepsin F homolog	0.0034	0.0007	0.0051
Schistosoma mansoni	furin-1 (S08 family)	0.0124	0.0738	0.0731
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0413	0.3095	0.309
Echinococcus multilocularis	calpain A	0.0057	0.0195	0.0464
Loa Loa (eye worm)	hypothetical protein	0.004	0.0056	0.0183
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0067	0.0276	0.2376
Brugia malayi	calpain family protein 1	0.0055	0.0174	0.0563
Brugia malayi	Trypsin family protein	0.0201	0.1367	0.4418
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0639	0.2063
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0057	0.0195	0.0464
Echinococcus multilocularis	tissue type plasminogen activator	0.0059	0.0206	0.0491
Toxoplasma gondii	cathepsin B	0.0139	0.0861	0.3803
Echinococcus granulosus	furin	0.0285	0.205	0.5054
Giardia lamblia	Cathepsin B precursor	0.0139	0.0861	1
Onchocerca volvulus		0.0034	0.0007	0.0051
Brugia malayi	Kringle domain containing protein	0.0059	0.0206	0.0664
Onchocerca volvulus		0.0034	0.0007	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0206	0.0664
Echinococcus granulosus	cathepsin b	0.0413	0.3095	0.7638
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0067	0.0276	0.2376
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0413	0.3095	0.309
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Entamoeba histolytica	cysteine protease, putative	0.0034	0.0007	0.5
Echinococcus multilocularis	cathepsin b	0.0413	0.3095	0.7638
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0413	0.3095	0.309
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0007	0.0023
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0067	0.0276	0.2376
Toxoplasma gondii	kringle domain-containing protein	0.0059	0.0206	0.0908
Echinococcus multilocularis		0.023	0.1601	0.3942
Onchocerca volvulus		0.0174	0.1148	0.8395
Onchocerca volvulus		0.0034	0.0007	0.0051
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0034	0.0007	0.0023
Loa Loa (eye worm)	ctsf protein	0.0034	0.0007	0.0023
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0067	0.0276	0.0269
Onchocerca volvulus		0.0034	0.0007	0.0051
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0139	0.0861	1
Onchocerca volvulus		0.0059	0.0206	0.1504
Echinococcus granulosus	neuroendocrine convertase 2	0.0179	0.1187	0.2919
Loa Loa (eye worm)	calpain family protein 1	0.004	0.0056	0.0183
Brugia malayi	Protein kinase domain containing protein	0.0059	0.0206	0.0664
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0067	0.0276	0.2376
Brugia malayi	proprotein convertase 2	0.0179	0.1187	0.3835
Toxoplasma gondii	PAN domain-containing protein	0.0311	0.2264	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0174	0.0563
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0055	0.0177	0.15
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0007	0.0023
Loa Loa (eye worm)	proprotein convertase 2	0.0067	0.0276	0.0892
Brugia malayi	endoprotease bli-4 precursor	0.0285	0.205	0.6624
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0055	0.0177	0.15
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0139	0.0861	0.2765
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0067	0.0276	0.2376
Giardia lamblia	Cathepsin B precursor	0.0139	0.0861	1
Plasmodium falciparum	cysteine repeat modular protein 1	0.0059	0.0206	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0139	0.0861	1
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0059	0.0206	1
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0007	0.0023
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0057	0.0195	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0124	0.04
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0034	0.0007	0.0023
Entamoeba histolytica	cysteine proteinase, putative	0.0034	0.0007	0.5
Brugia malayi	neuroendocrine convertase 1 precursor	0.0179	0.1187	0.3835
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0057	0.0195	0.0188
Loa Loa (eye worm)	cysteine protease	0.0034	0.0007	0.0023
Loa Loa (eye worm)	TK/ROR protein kinase	0.0059	0.0206	0.0664
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0201	0.1367	0.1361
Echinococcus multilocularis	neuroendocrine convertase 2	0.0179	0.1187	0.2919
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0173	0.1139	0.28
Onchocerca volvulus		0.0201	0.1367	1
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Brugia malayi	calpain family protein 1	0.0055	0.0174	0.0563
Onchocerca volvulus		0.0034	0.0007	0.0051
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0067	0.0276	0.2376
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0285	0.205	0.2045
Entamoeba histolytica	cysteine proteinase, putative	0.0034	0.0007	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Echinococcus granulosus	Furin 1	0.0067	0.0276	0.0665
Brugia malayi	Papain family cysteine protease containing protein	0.0034	0.0007	0.0023
Trichomonas vaginalis	hypothetical protein	0.0055	0.0177	0.15
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0139	0.0861	0.0855
Loa Loa (eye worm)	endoprotease bli-4	0.0285	0.205	0.6624
Echinococcus multilocularis	calpain family protein 1, d	0.004	0.0056	0.0122
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0055	0.0174	0.0168
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0201	0.1367	0.1361
Loa Loa (eye worm)	cathepsin B	0.0139	0.0861	0.2782
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0173	0.1139	0.28
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0006	0.0019
Onchocerca volvulus	Cathepsin L homolog	0.0034	0.0007	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0413	0.3095	1
Echinococcus multilocularis	cathepsin b	0.0413	0.3095	0.7638
Loa Loa (eye worm)	hypothetical protein	0.0201	0.1367	0.4418
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.053	0.405	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0057	0.0195	0.0188
Echinococcus granulosus	tm gpcr rhodopsin	0.053	0.405	1
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0177	0.15
Toxoplasma gondii	cathepsin CPL	0.0034	0.0007	0.0031
Toxoplasma gondii	PAN domain-containing protein	0.0311	0.2264	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Concentration (functional)	= 130 ng ml-1	Evaluated for the bacterial growth inhibition and the concentration required for 50% inhibition against Streptococcus faecium ATCC 8043 strain	ChEMBL.	6827531
Concentration (functional)	> 2000 ng ml-1	Evaluated for the bacterial growth inhibition and the concentration required for 50% inhibition against Streptococcus faecium (MTX resistant)	ChEMBL.	6827531

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: CHEMBL286342

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 40176