TDR Targets

Basic information

Technical information

TDR Targets ID: 328255
Name: N-[4-[(1S,13R)-13-[[formyl(hydroxy)amino]meth yl]-2,14-dioxo-3,15-diazacyclopentadec-1-yl]b utyl]acetamide
MW: 426.55 | Formula: C21H38N4O5
H donors: 4 H acceptors: 5 LogP: 2.39 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=CN(C[C@H]1CCCCCCCCCNC(=O)[C@@H](NC1=O)CCCCNC(=O)C)O
InChi: 1S/C21H38N4O5/c1-17(27)22-13-10-8-12-19-21(29)23-14-9-6-4-2-3-5-7-11-18(20(28)24-19)15-25(30)16-26/h16,18-19,30H,2-15H2,1H3,(H,22,27)(H,23,29)(H,24,28)/t18-,19+/m1/s1
InChiKey: NKJYIBRDRYQXFN-MOPGFXCFSA-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

N-[4-[(1S,13R)-13-[[hydroxy(methanoyl)amino]methyl]-2,14-dioxo-3,15-diazacyclopentadec-1-yl]butyl]ethanamide
N-[4-[(1S,13R)-13-[[formyl(hydroxy)amino]methyl]-2,14-diketo-3,15-diazacyclopentadec-1-yl]butyl]acetamide
N-[4-[(2S,14R)-14-[(formyl-hydroxyamino)methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide
N-[4-[(2S,14R)-14-[(formyl-hydroxy-amino)methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]acetamide
N-[4-[(2S,14R)-14-[(formyl-hydroxy-amino)methyl]-3,15-diketo-1,4-diazacyclopentadec-2-yl]butyl]acetamide
N-[4-[(2S,14R)-14-[(hydroxy-methanoyl-amino)methyl]-3,15-dioxo-1,4-diazacyclopentadec-2-yl]butyl]ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	peptide deformylase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	hypothetical protein	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium knowlesi	peptide deformylase, putative	Get druggable targets OG5_128237	All targets in OG5_128237
Neospora caninum	Peptide deformylase, related	Get druggable targets OG5_128237	All targets in OG5_128237
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium berghei	peptide deformylase, putative	Get druggable targets OG5_128237	All targets in OG5_128237
Mycobacterium ulcerans	peptide deformylase	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium falciparum	peptide deformylase	Get druggable targets OG5_128237	All targets in OG5_128237
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium yoelii	polypeptide deformylase, putative	Get druggable targets OG5_128237	All targets in OG5_128237
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium vivax	peptide deformylase, putative	Get druggable targets OG5_128237	All targets in OG5_128237
Treponema pallidum	polypeptide deformylase (def)	Get druggable targets OG5_128237	All targets in OG5_128237
Chlamydia trachomatis	peptide deformylase	Get druggable targets OG5_128237	All targets in OG5_128237

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
Schistosoma mansoni	hypothetical protein	0.005	0.019	0.0738
Schistosoma mansoni	hypothetical protein	0.005	0.019	0.0738
Brugia malayi	Peptidase family M13 containing protein	0.0336	0.2522	0.2519
Loa Loa (eye worm)	hypothetical protein	0.029	0.2143	0.2143
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0041	0.0118	0.0114
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0106	0.0651	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2116	0.2116
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.0337	0.1321
Loa Loa (eye worm)	hypothetical protein	0.0233	0.1684	0.1684
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0286	0.2116	0.2116
Schistosoma mansoni	serine/threonine protein kinase	0.0057	0.0248	0.0968
Mycobacterium leprae	probable zinc metalloprotease	0.0336	0.2522	1
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0248	0.5
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0047	0.0163	0.0631
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0068	0.0337	0.0497
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0057	0.0248	0.0364
Schistosoma mansoni	hypothetical protein	0.0028	0.0012	0.0032
Loa Loa (eye worm)	hypothetical protein	0.029	0.2143	0.2143
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0047	0.0163	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0012	0.0012
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0096	0.0569	0.2244
Brugia malayi	Matrixin family protein	0.0233	0.1684	0.1681
Schistosoma mansoni	hypothetical protein	0.005	0.019	0.0738
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0096	0.0569	0.2244
Mycobacterium ulcerans	peptide deformylase	0.0279	0.2055	0.7865
Plasmodium falciparum	peptide deformylase	0.0279	0.2055	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0336	0.2522	0.2522
Onchocerca volvulus		0.0331	0.2478	0.6194
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0106	0.0651	1
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0279	0.2055	0.7865
Mycobacterium ulcerans	zinc metalloprotease	0.0336	0.2522	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0047	0.0163	0.0631
Trypanosoma brucei	Peptide deformylase 2	0.0106	0.0651	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0118	0.0118
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0336	0.2522	1
Schistosoma mansoni	hypothetical protein	0.0331	0.2478	0.9826
Loa Loa (eye worm)	hypothetical protein	0.029	0.2143	0.2143
Toxoplasma gondii	aldehyde dehydrogenase	0.0068	0.0337	0.0391
Treponema pallidum	polypeptide deformylase (def)	0.0279	0.2055	0.5
Mycobacterium ulcerans	hydrolase	0.0284	0.2098	0.8061
Loa Loa (eye worm)	matrix metalloproteinase	0.0233	0.1684	0.1684
Leishmania major	polypeptide deformylase-like protein, putative	0.0106	0.0651	1
Echinococcus granulosus	mitogen activated protein kinase	0.0057	0.0248	0.0364
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.1254	1	1
Loa Loa (eye worm)	zinc metallopeptidase 4	0.0047	0.0163	0.0163
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0284	0.2098	0.8061
Onchocerca volvulus		0.0233	0.1684	0.4206
Echinococcus multilocularis	mitogen activated protein kinase	0.0057	0.0248	0.0364
Loa Loa (eye worm)	matrixin family protein	0.0564	0.4378	0.4378
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0041	0.0118	0.0114
Brugia malayi	Matrixin family protein	0.0233	0.1684	0.1681
Mycobacterium leprae	PROBABLE HYDROLASE	0.0284	0.2098	0.0917
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.005	0.019	0.0738
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0233	0.1684	0.6672
Brugia malayi	follicle stimulating hormone receptor	0.0232	0.1675	0.1672
Loa Loa (eye worm)	hypothetical protein	0.0336	0.2522	0.2522
Trypanosoma brucei	Polypeptide deformylase 1	0.0106	0.0651	1
Brugia malayi	Matrixin family protein	0.0233	0.1684	0.1681
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0248	0.5
Schistosoma mansoni	hypothetical protein	0.005	0.019	0.0738
Loa Loa (eye worm)	hypothetical protein	0.029	0.2143	0.2143
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0517	0.3998	1
Onchocerca volvulus		0.024	0.1737	0.4338
Echinococcus granulosus	endothelin converting enzyme 1	0.0336	0.2522	0.3764
Schistosoma mansoni	hypothetical protein	0.005	0.019	0.0738
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0106	0.0651	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0233	0.1684	0.1684
Plasmodium vivax	peptide deformylase, putative	0.0279	0.2055	0.5
Brugia malayi	peptidase family M13 containing protein	0.0047	0.0163	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2116	0.2116
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.0337	0.1321
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0279	0.2055	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0068	0.0337	0.0497
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0284	0.2098	0.2095
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0248	0.5
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0096	0.0569	0.2244
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0336	0.2522	1
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.0248	0.5
Echinococcus multilocularis	endothelin converting enzyme 1	0.0336	0.2522	0.3764
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0068	0.0337	0.2207
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0047	0.0163	0.0631
Loa Loa (eye worm)	hypothetical protein	0.029	0.2143	0.2143
Toxoplasma gondii	peptidase family M13 protein	0.0336	0.2522	1
Schistosoma mansoni	neprilysin	0.005	0.019	0.0738
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0232	0.1675	0.1675
Loa Loa (eye worm)	hypothetical protein	0.0284	0.2098	0.2098
Brugia malayi	MAP kinase sur-1	0.0057	0.0248	0.0244
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2116	0.2116
Brugia malayi	Matrixin family protein	0.0564	0.4378	0.4376
Chlamydia trachomatis	peptide deformylase	0.0279	0.2055	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0057	0.0248	0.0248
Toxoplasma gondii	hypothetical protein	0.0279	0.2055	0.7949
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0096	0.0569	0.2244
Schistosoma mansoni	endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase)	0.0047	0.0163	0.0631
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0848	0.6693	1
Giardia lamblia	Kinase, CMGC MAPK	0.0057	0.0248	0.5
Brugia malayi	Hemopexin family protein	0.0331	0.2478	0.2475
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0286	0.2116	0.2116
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2116	0.2116
Echinococcus granulosus	mitogen activated protein kinase 3	0.0057	0.0248	0.0364
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0106	0.0651	1
Loa Loa (eye worm)	hypothetical protein	0.0233	0.1684	0.1684
Brugia malayi	latrophilin 2 splice variant baaae	0.0028	0.0012	0.0008
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0096	0.0569	0.2244
Onchocerca volvulus	Matrilysin homolog	0.0233	0.1684	0.4206
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0813	0.6405	0.9571
Brugia malayi	Matrixin family protein	0.0233	0.1684	0.1681
Onchocerca volvulus	Matrilysin homolog	0.0517	0.3998	1
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0848	0.6693	1
Loa Loa (eye worm)	hypothetical protein	0.029	0.2143	0.2143
Loa Loa (eye worm)	hypothetical protein	0.0336	0.2522	0.2522
Schistosoma mansoni	endothelin-converting enzyme-related	0.0047	0.0163	0.0631
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0041	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.024	0.1737	0.1737
Schistosoma mansoni	hypothetical protein	0.005	0.019	0.0738
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0336	0.2522	0.2519
Loa Loa (eye worm)	matrixin family protein	0.0517	0.3998	0.3998
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0004	0.0004

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 0 %	Inhibition of MMP-3 (matrix metalloproteinase) at 1 uM	ChEMBL.	15369398
Inhibition (binding)	= 0 %	Inhibition of MMP-3 (matrix metalloproteinase) at 1 uM	ChEMBL.	15369398
Inhibition (binding)	= 3 %	Inhibition of MMP-1 (matrix metalloproteinase) at 1 uM	ChEMBL.	15369398
Inhibition (binding)	= 3 %	Inhibition of MMP-1 (matrix metalloproteinase) at 1 uM	ChEMBL.	15369398
Inhibition (binding)	= 8 %	Inhibition of MMP-3 (matrix metalloproteinase) at 10 uM	ChEMBL.	15369398
Inhibition (binding)	= 8 %	Inhibition of MMP-9 (matrix metalloproteinase) at 1 uM	ChEMBL.	15369398
Inhibition (binding)	= 8 %	Inhibition of MMP-9 (matrix metalloproteinase) at 10 uM	ChEMBL.	15369398
Inhibition (binding)	= 8 %	Inhibition of MMP-3 (matrix metalloproteinase) at 10 uM	ChEMBL.	15369398
Inhibition (binding)	= 8 %	Inhibition of MMP-9 (matrix metalloproteinase) at 1 uM	ChEMBL.	15369398
Inhibition (binding)	= 8 %	Inhibition of MMP-9 (matrix metalloproteinase) at 10 uM	ChEMBL.	15369398
Inhibition (binding)	= 13 %	Inhibition of MMP-1 (matrix metalloproteinase) at 10 uM	ChEMBL.	15369398
Inhibition (binding)	= 13 %	Inhibition of MMP-1 (matrix metalloproteinase) at 10 uM	ChEMBL.	15369398
Inhibition (binding)	= 17 %	Inhibition of MMP-2 (matrix metalloproteinase) at 1 uM	ChEMBL.	15369398
Inhibition (binding)	= 17 %	Inhibition of MMP-2 (matrix metalloproteinase) at 1 uM	ChEMBL.	15369398
Inhibition (binding)	= 20 %	Inhibition of MMP-2 (matrix metalloproteinase) at 10 uM	ChEMBL.	15369398
Inhibition (binding)	= 20 %	Inhibition of MMP-2 (matrix metalloproteinase) at 10 uM	ChEMBL.	15369398
K5 (binding)	= 0.28 1/min	Inhibition constant against Escherichia coli Peptide deformylase (PDF)	ChEMBL.	15369398
K5 (binding)	= 0.28 1/min	Inhibition constant against Escherichia coli Peptide deformylase (PDF)	ChEMBL.	15369398
K6 (binding)	= 0.0048 1/min	The inhibition constant of the compound was measured against Escherichia coli PDF (Peptide deformylase) by diluting a preformed EI* complex into a assay buffer containing f-Met-Lys-AMC and DPPI	ChEMBL.	15369398
K6 (binding)	= 0.0048 1/min	The inhibition constant of the compound was measured against Escherichia coli PDF (Peptide deformylase) by diluting a preformed EI* complex into a assay buffer containing f-Met-Lys-AMC and DPPI	ChEMBL.	15369398
Ki (binding)	= 12 nM	Inhibitory effect against E. coli peptide deformylase (PDF) by AAP assay	ChEMBL.	15369398
Ki (binding)	= 12 nM	Inhibitory effect against E. coli peptide deformylase (PDF) by AAP assay	ChEMBL.	15369398
Ki (binding)	= 710 nM	Inhibitory effect against E. coli peptide deformylase (PDF) by DPPI assay	ChEMBL.	15369398
Ki (binding)	= 710 nM	Inhibitory effect against E. coli peptide deformylase (PDF) by DPPI assay	ChEMBL.	15369398

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: CHEMBL361449
PubChem: 11154542

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 328255