TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.461 | Formula: C17H33N3O5
H donors: 4 H acceptors: 5 LogP: -1.3 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](N(C(=O)[C@H](CC(C)C)N)C)[C@H](O)C)C
InChi: 1S/C17H33N3O5/c1-9(2)7-12(18)16(23)20(6)14(11(5)21)15(22)19-13(17(24)25)8-10(3)4/h9-14,21H,7-8,18H2,1-6H3,(H,19,22)(H,24,25)/t11-,12+,13+,14+/m1/s1
InChiKey: JKHASXDEGBVLAR-RFGFWPKPSA-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
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.2352	0.8678	1
Toxoplasma gondii	DNA gyrase/topoisomerase IV, A subunit domain-containing protein	0.0956	0.3381	0.3169
Echinococcus granulosus	lipoxygenase domain containing protein	0.0262	0.075	0.075
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0146	0.031	0.031
Leishmania major	mitochondrial DNA topoisomerase II	0.0353	0.1096	0.0811
Echinococcus granulosus	thymidylate synthase	0.0113	0.0183	0.0183
Schistosoma mansoni	polycystin 1-related	0.0262	0.075	0.075
Trypanosoma cruzi	DNA topoisomerase II, putative	0.018	0.0439	0.0133
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0216	0.0575	0.766
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0049
Brugia malayi	Probable DNA topoisomerase II	0.0216	0.0575	0.0575
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain, putative	0.0146	0.031	0.0178
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0146	0.031	0.0178
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.27	1	1
Schistosoma mansoni	hypothetical protein	0.01	0.0134	0.0134
Echinococcus granulosus	kelch ECH associated protein 1	0.0183	0.045	0.045
Schistosoma mansoni	memapsin-2 (A01 family)	0.0421	0.1353	0.1353
Echinococcus multilocularis	Polycystic kidney disease protein	0.0262	0.075	0.075
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0262	0.075	0.075
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.27	1	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0049
Onchocerca volvulus		0.0262	0.075	1
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0216	0.0575	0.0575
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.27	1	1
Wolbachia endosymbiont of Brugia malayi	DNA gyrase subunit A	0.0956	0.3381	0.367
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0146	0.031	0.0178
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.27	1	1
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.018	0.0439	0.0309
Chlamydia trachomatis	DNA gyrase subunit B	0.0465	0.152	0.1407
Echinococcus multilocularis	thymidylate synthase	0.0113	0.0183	0.0183
Onchocerca volvulus		0.0262	0.075	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0063	0.0063
Brugia malayi	Integrin beta pat-3 precursor	0.0303	0.0906	0.0906
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0227
Brugia malayi	thymidylate synthase	0.0113	0.0183	0.0183
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein)	0.0146	0.031	0.0149
Schistosoma mansoni	lipoxygenase	0.1097	0.3918	0.3918
Plasmodium falciparum	DNA topoisomerase 2	0.0216	0.0575	0.0273
Mycobacterium ulcerans	DNA gyrase subunit B	0.0465	0.152	0.1574
Loa Loa (eye worm)	integrin beta-2	0.0303	0.0906	0.0906
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0216	0.0575	0.766
Schistosoma mansoni	serine-type protease inhibitor	0.0442	0.1432	0.1432
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0049
Plasmodium vivax	DNA gyrase subunit A, putative	0.0956	0.3381	0.3169
Treponema pallidum	DNA gyrase, subunit A (gyrA)	0.0956	0.3381	0.3169
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.018	0.0439	0.0309
Plasmodium falciparum	LCCL domain-containing protein	0.0262	0.075	0.0454
Echinococcus multilocularis	integrin beta 2	0.0225	0.0607	0.0607
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0353	0.1096	0.0811
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0063	0.0063
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.2352	0.8678	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.0124	0.0124
Schistosoma mansoni	hypothetical protein	0.0262	0.075	0.075
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.27	1	1
Chlamydia trachomatis	DNA gyrase subunit A	0.0956	0.3381	0.3293
Plasmodium vivax	DNA topoisomerase II, putative	0.0216	0.0575	0.0273
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0183	0.045	0.045
Loa Loa (eye worm)	TOPoisomerase family member	0.0216	0.0575	0.0575
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.27	1	1
Chlamydia trachomatis	transcriptional repressor NrdR	0.0348	0.1077	0.0958
Brugia malayi	ribonucleotide reductase 2	0.0146	0.031	0.031
Schistosoma mansoni	hypothetical protein	0.0184	0.0452	0.0452
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.27	1	1
Schistosoma mansoni	serine-type protease inhibitor	0.0442	0.1432	0.1432
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0146	0.031	0.031
Onchocerca volvulus		0.0113	0.0183	0.2441
Echinococcus multilocularis	RUN	0.0262	0.075	0.075
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0159	0.0358	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0124	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0131	0.0131
Echinococcus granulosus	lipoxygenase domain containing protein	0.0262	0.075	0.075
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0146	0.031	0.0178
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit beta	0.0146	0.031	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0131	0.0131
Mycobacterium leprae	Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0137	0.0276	0.0109
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0216	0.0575	0.0273
Entamoeba histolytica	DNA topoisomerase II, putative	0.0216	0.0575	1
Echinococcus granulosus	RUN	0.0262	0.075	0.075
Echinococcus granulosus	integrin beta 2	0.0225	0.0607	0.0607
Schistosoma mansoni	rab6-interacting	0.0262	0.075	0.075
Plasmodium falciparum	DNA gyrase subunit A	0.0956	0.3381	0.3169
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.157	0.5711	0.5711
Schistosoma mansoni	hypothetical protein	0.0066	0.0007	0.0007
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0883	0.3106	0.3106
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.002	0.002
Mycobacterium leprae	conserved hypothetical protein	0.0348	0.1077	0.1052
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.27	1	1
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.27	1	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.157	0.5711	0.5711
Leishmania major	DNA topoisomerase ii	0.018	0.0439	0.0133
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0353	0.1096	0.0811
Giardia lamblia	DNA topoisomerase II	0.02	0.0515	0.5
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0465	0.152	0.1574
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.002	0.002
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain)	0.0146	0.031	0.0149
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.27	1	1
Brugia malayi	hypothetical protein	0.007	0.002	0.002
Plasmodium falciparum	DNA gyrase subunit B	0.0465	0.152	0.1249
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0216	0.0575	0.0575
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.0124	0.0124
Schistosoma mansoni	DNA topoisomerase II	0.0216	0.0575	0.0575
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.0845	0.2963	0.3272
Mycobacterium ulcerans	DNA gyrase subunit A	0.0956	0.3381	0.3764
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.0124	0.0124
Echinococcus multilocularis	kelch ECH associated protein 1	0.0183	0.045	0.045
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0465	0.152	0.1446
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.2352	0.8678	1
Brugia malayi	hypothetical protein	0.0262	0.075	0.075
Echinococcus multilocularis	Kelch repeat type 1	0.0184	0.0452	0.0452
Schistosoma mansoni	loxhd1	0.0262	0.075	0.075
Brugia malayi	hypothetical protein	0.0262	0.075	0.075
Loa Loa (eye worm)	hypothetical protein	0.0262	0.075	0.075
Plasmodium vivax	DNA gyrase subunit B, putative	0.0465	0.152	0.1249
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0254	0.0719	0.0422
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0465	0.152	0.1249
Mycobacterium ulcerans	transcriptional regulator NrdR	0.0348	0.1077	0.1052
Trypanosoma cruzi	DNA topoisomerase II, putative	0.018	0.0439	0.0133
Echinococcus multilocularis	kelch ECH associated protein 1	0.0183	0.045	0.045
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0146	0.031	0.031
Schistosoma mansoni	rab6-interacting	0.0262	0.075	0.075
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0216	0.0575	0.0575
Mycobacterium tuberculosis	DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0956	0.3381	0.3764
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.2352	0.8678	1
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.002	0.002
Trypanosoma brucei	DNA topoisomerase ii	0.0353	0.1096	0.0974
Loa Loa (eye worm)	hypothetical protein	0.0262	0.075	0.075
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0146	0.031	0.031
Schistosoma mansoni	hypothetical protein	0.007	0.002	0.002
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.27	1	1
Loa Loa (eye worm)	doublecortin family protein	0.0262	0.075	0.075
Schistosoma mansoni	integrin beta subunit	0.0179	0.0432	0.0432
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0216	0.0575	0.0575
Plasmodium vivax	multidomain scavenger receptor, putative	0.0262	0.075	0.0454
Loa Loa (eye worm)	thymidylate synthase	0.0113	0.0183	0.0183
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0049
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0721	0.2492	0.2252
Chlamydia trachomatis	DNA gyrase subunit B	0.0328	0.0999	0.088
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.27	1	1
Brugia malayi	Doublecortin family protein	0.0262	0.075	0.075
Schistosoma mansoni	lipoxygenase	0.157	0.5711	0.5711
Echinococcus granulosus	Polycystic kidney disease protein	0.0262	0.075	0.075
Loa Loa (eye worm)	hypothetical protein	0.0883	0.3106	0.3106
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0007	0.0007
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0183	0.045	0.045
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0216	0.0575	0.766
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0262	0.075	0.075
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.2352	0.8678	1
Mycobacterium tuberculosis	Probable transcriptional regulatory protein NrdR	0.0348	0.1077	0.1052
Mycobacterium leprae	Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0456	0.1483	0.153
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0113	0.0183	0.0183

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.11 mM	Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells	ChEMBL.	15974593
Ki (binding)	= 0.11 nM	Binding affinity against membrane transport protein PEPT1 in human Caco-2 cells	ChEMBL.	15974593

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

No external resources registered for this compound

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 330200