TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.52 | Formula: C21H34N4O3
H donors: 4 H acceptors: 3 LogP: 2.36 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](CC(C)C)N)C
InChi: 1S/C21H34N4O3/c1-13(2)10-16(22)20(27)25-18(11-14(3)4)21(28)24-17(19(23)26)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H2,23,26)(H,24,28)(H,25,27)/t16-,17+,18+/m1/s1
InChiKey: XFPUHEASCSXICK-SQNIBIBYSA-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
Brugia malayi	hypothetical protein	0.0101	0.0877	0.1629
Echinococcus granulosus	intermediate filament protein	0.0026	0.0093	0.0173
Schistosoma mansoni	hypothetical protein	0.0101	0.0877	0.1629
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0877	0.1629
Echinococcus granulosus	Mastin	0.0101	0.0877	0.1629
Loa Loa (eye worm)	hypothetical protein	0.0535	0.5382	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0877	0.1629
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0101	0.0877	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0088	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0877	0.1629
Brugia malayi	intermediate filament protein	0.0026	0.0093	0.0173
Onchocerca volvulus		0.0535	0.5382	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0093	0.0173
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0323	0.3184	0.5916
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0877	0.1629
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0206	0.0383
Echinococcus multilocularis	transmembrane protease serine 3	0.0101	0.0877	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0093	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0877	0.1629
Echinococcus granulosus	enteropeptidase	0.0101	0.0877	0.1629
Brugia malayi	Trypsin family protein	0.0101	0.0877	0.1629
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0323	0.3184	0.5916
Onchocerca volvulus		0.0101	0.0877	0.1482
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0206	0.0383
Onchocerca volvulus		0.0101	0.0877	0.1482
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0101	0.0877	0.1629
Schistosoma mansoni	lamin	0.0026	0.0093	0.0173
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0093	0.0173
Echinococcus granulosus	transmembrane protease serine 3	0.0101	0.0877	0.1629
Echinococcus granulosus	tissue type plasminogen activator	0.0535	0.5382	1
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0323	0.3184	0.5916
Echinococcus multilocularis	lamin	0.0026	0.0093	0.0093
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0101	0.0877	0.1629
Echinococcus granulosus	lamin	0.0026	0.0093	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0877	0.1629
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0323	0.3184	0.5143
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Echinococcus granulosus	glycoprotein Antigen 5	0.0101	0.0877	0.1629
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0535	0.5382	1
Brugia malayi	Trypsin-like protease protein 5	0.0101	0.0877	0.1629
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0093	0.0173
Leishmania major	hypothetical protein, conserved	0.0535	0.5382	1
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0323	0.3184	0.3184
Loa Loa (eye worm)	trypsin family protein	0.0101	0.0877	0.1629
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0877	0.1629
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0877	0.1629
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0877	0.1629
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0877	0.1629
Echinococcus multilocularis	glycoprotein Antigen 5	0.0101	0.0877	0.0877
Brugia malayi	Trypsin family protein	0.0101	0.0877	0.1629
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0323	0.3184	0.5
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0323	0.3184	0.5916
Brugia malayi	Trypsin family protein	0.0101	0.0877	0.1629
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0323	0.3184	0.5143
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0093	0.0173
Mycobacterium ulcerans	hypothetical protein	0.0101	0.0877	0.5
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0323	0.3184	0.5
Echinococcus granulosus	lamin dm0	0.0026	0.0093	0.0173
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0323	0.3184	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Onchocerca volvulus		0.0101	0.0877	0.1482
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0877	0.1629
Echinococcus multilocularis	tissue type plasminogen activator	0.0535	0.5382	0.5382
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0877	0.0877
Echinococcus multilocularis	musashi	0.0026	0.0093	0.0093
Schistosoma mansoni	hypothetical protein	0.0037	0.0206	0.0383
Plasmodium falciparum	cysteine repeat modular protein 1	0.0535	0.5382	1
Schistosoma mansoni	hypothetical protein	0.0101	0.0877	0.1629
Onchocerca volvulus		0.0101	0.0877	0.1482
Echinococcus multilocularis	lamin dm0	0.0026	0.0093	0.0093
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Echinococcus multilocularis	Mastin	0.0101	0.0877	0.0877
Onchocerca volvulus		0.0101	0.0877	0.1482
Brugia malayi	Kringle domain containing protein	0.0535	0.5382	1
Toxoplasma gondii	kringle domain-containing protein	0.0535	0.5382	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0384	0.0713
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0323	0.3184	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Trypanosoma cruzi	hypothetical protein, conserved	0.0535	0.5382	1
Brugia malayi	Trypsin family protein	0.0101	0.0877	0.1629
Loa Loa (eye worm)	TK/ROR protein kinase	0.0535	0.5382	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0877	0.1629
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0877	0.1629
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0101	0.0877	0.1629
Schistosoma mansoni	cercarial elastase (S01 family)	0.0101	0.0877	0.1629
Brugia malayi	Protein kinase domain containing protein	0.0535	0.5382	1
Onchocerca volvulus		0.0101	0.0877	0.1482
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0877	0.1629
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0384	0.0713
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0323	0.3184	0.5916
Schistosoma mansoni	hypothetical protein	0.0535	0.5382	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0384	0.0713
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0384	0.0713
Echinococcus multilocularis	enteropeptidase	0.0101	0.0877	0.0877
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0323	0.3184	0.5916
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0101	0.0877	0.1629
Schistosoma mansoni	lamin	0.0026	0.0093	0.0173

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	~ 100 uM	Inhibition of human fibroblast stromelysin	ChEMBL.	8277511
IC50 (binding)	> 100 uM	Inhibition of human fibroblast collagenase	ChEMBL.	8277511
IC50 (binding)	~ 100 uM	Inhibition of human fibroblast stromelysin	ChEMBL.	8277511
IC50 (binding)	> 100 uM	Inhibition of human fibroblast collagenase	ChEMBL.	8277511

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: CHEMBL133199

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 233038