TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 341.833 | Formula: C16H24ClN3O3
H donors: 4 H acceptors: 3 LogP: 2.08 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@H]([C@@H](C(=O)NO)NC(=O)[C@H]1NCc2c(C1)cccc2)C.Cl
InChi: 1S/C16H23N3O3.ClH/c1-3-10(2)14(16(21)19-22)18-15(20)13-8-11-6-4-5-7-12(11)9-17-13;/h4-7,10,13-14,17,22H,3,8-9H2,1-2H3,(H,18,20)(H,19,21);1H/t10-,13-,14-;/m0./s1
InChiKey: CUFDUYINQGKMHD-HSTXLCKHSA-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	beta-lactamase family protein	0.0117	0.0251	0.2745
Mycobacterium ulcerans	pantoate--beta-alanine ligase	0.3178	1	1
Mycobacterium tuberculosis	Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.3178	1	1
Echinococcus multilocularis	microtubule associated protein 2	0.1564	0.4859	1
Brugia malayi	MH2 domain containing protein	0.026	0.0703	0.7704
Brugia malayi	hypothetical protein	0.0081	0.0134	0.1472
Plasmodium vivax	hypothetical protein, conserved	0.0117	0.0251	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0117	0.0251	0.0516
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0033	0.0006
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.075	0.2266	0.2067
Schistosoma mansoni	thyroid hormone receptor	0.0311	0.0867	0.1784
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0117	0.0251	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0251	0.2477
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0288	0.0793	0.1632
Trichomonas vaginalis	penicillin-binding protein, putative	0.0117	0.0251	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0117	0.0251	0.5
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0251	0.2477
Loa Loa (eye worm)	hypothetical protein	0.0325	0.0913	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0117	0.0251	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0117	0.0251	0.0516
Loa Loa (eye worm)	MH2 domain-containing protein	0.026	0.0703	0.7619
Plasmodium falciparum	ataxin-2 like protein, putative	0.0081	0.0134	0.5
Echinococcus multilocularis	serotonin transporter	0.0049	0.0033	0.0067
Onchocerca volvulus		0.0117	0.0251	0.2477
Loa Loa (eye worm)	transcription factor SMAD2	0.026	0.0703	0.7619
Onchocerca volvulus		0.0117	0.0251	0.2477
Echinococcus granulosus	tumor protein p63	0.1153	0.3549	0.7304
Onchocerca volvulus		0.0169	0.0414	0.4334
Leishmania major	hypothetical protein, conserved	0.0117	0.0251	1
Trichomonas vaginalis	esterase, putative	0.0117	0.0251	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0117	0.0251	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0033	0.0362
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Toxoplasma gondii	pantoate-beta-alanine ligase	0.3178	1	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0251	0.2477
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0169	0.0414	0.0852
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0117	0.0251	0.2477
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Echinococcus multilocularis	tumor protein p63	0.1153	0.3549	0.7304
Schistosoma mansoni	microtubule-associated protein tau	0.1564	0.4859	1
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0288	0.0793	0.1632
Plasmodium falciparum	ataxin-2 like protein, putative	0.0081	0.0134	0.5
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0049	0.0033	0.0356
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0049	0.0033	0.0067
Schistosoma mansoni	hypothetical protein	0.0288	0.0793	0.1632
Toxoplasma gondii	ABC1 family protein	0.0117	0.0251	0.0118
Brugia malayi	hypothetical protein	0.0325	0.0913	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0117	0.0251	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0117	0.0251	0.2745
Treponema pallidum	sodium- and chloride- dependent transporter	0.0049	0.0033	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0049	0.0033	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0134	0.1157
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0251	0.2477
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0033	0.0006
Onchocerca volvulus		0.0325	0.0913	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0251	0.2477
Brugia malayi	beta-lactamase family protein	0.0117	0.0251	0.2745
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0117	0.0251	0.0516
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0033	0.0362
Trypanosoma brucei	hypothetical protein, conserved	0.0117	0.0251	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0414	0.4334
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0311	0.0867	0.1784
Echinococcus granulosus	serotonin transporter	0.0049	0.0033	0.0067
Trichomonas vaginalis	D-aminoacylase, putative	0.0117	0.0251	0.5
Brugia malayi	beta-lactamase	0.0117	0.0251	0.2745
Onchocerca volvulus		0.0117	0.0251	0.2477
Echinococcus granulosus	microtubule associated protein 2	0.1564	0.4859	1
Schistosoma mansoni	thyroid hormone receptor	0.0311	0.0867	0.1784
Loa Loa (eye worm)	beta-lactamase	0.0117	0.0251	0.2477
Brugia malayi	hypothetical protein	0.0052	0.0043	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0251	0.2477
Trypanosoma cruzi	hypothetical protein, conserved	0.0117	0.0251	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of pig kidney microsome aminopeptidase N using L-Leu-p-nitroanilide substrate	ChEMBL.	21911297
IC50 (binding)	= 671.56 uM	Inhibition of MMP2 after 30 mins	ChEMBL.	21911297

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: CHEMBL2369771

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1743335