TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 459.539 | Formula: C23H33N5O5
H donors: 3 H acceptors: 6 LogP: 2.73 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: O=CN(C[C@H](C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccncc1)CC1CCCC1)O
InChi: 1S/C23H33N5O5/c29-16-27(33)15-19(14-18-4-1-2-5-18)22(31)28-13-3-6-20(28)21(30)26-23(32)25-12-9-17-7-10-24-11-8-17/h7-8,10-11,16,18-20,33H,1-6,9,12-15H2,(H2,25,26,30,32)/t19-,20+/m1/s1
InChiKey: ODZRPFPJLJDKLB-UXHICEINSA-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

Species	Target name	Source	Bibliographic reference
Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)	Peptide deformylase	Starlite/ChEMBL	References
Staphylococcus aureus	Peptide deformylase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium berghei	peptide deformylase, putative	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
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
Plasmodium vivax	peptide deformylase, putative	Get druggable targets OG5_128237	All targets in OG5_128237
Toxoplasma gondii	hypothetical protein	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
Plasmodium knowlesi	peptide deformylase, putative	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
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
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	Get druggable targets OG5_128237	All targets in OG5_128237

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trichomonas vaginalis	abca6, putative	Peptide deformylase	183 aa	162 aa	25.3 %
Loa Loa (eye worm)	adipor-like receptor	Peptide deformylase	203 aa	163 aa	23.9 %
Trypanosoma cruzi	hypothetical protein	Peptide deformylase	183 aa	155 aa	22.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Carboxylesterase family protein	0.0138	0.1332	0.1332
Schistosoma mansoni	BC026374 protein (S09 family)	0.0138	0.1332	0.1332
Loa Loa (eye worm)	acetylcholinesterase 1	0.0819	1	1
Loa Loa (eye worm)	hypothetical protein	0.0819	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0199	0.0199
Leishmania major	polypeptide deformylase-like protein, putative	0.0213	0.2281	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0138	0.1332	0.1332
Trypanosoma brucei	Polypeptide deformylase 1	0.0213	0.2281	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0819	1	1
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0558	0.6674	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1332	0.1332
Schistosoma mansoni	hypothetical protein	0.0036	0.0024	0.0024
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0138	0.1332	0.1332
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0199	0.0199
Schistosoma mansoni	acetylcholinesterase	0.0138	0.1332	0.1332
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.037	0.037
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.037	0.037
Echinococcus multilocularis	acetylcholinesterase	0.0819	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0138	0.1332	0.5
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0558	0.6674	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0138	0.1332	0.1311
Onchocerca volvulus		0.0138	0.1332	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0138	0.1332	0.1311
Schistosoma mansoni	gliotactin	0.0138	0.1332	0.1332
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0138	0.1332	0.1311
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.037	0.037
Echinococcus granulosus	para nitrobenzyl esterase	0.0138	0.1332	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0819	1	1
Loa Loa (eye worm)	carboxylesterase	0.0138	0.1332	0.1332
Plasmodium vivax	peptide deformylase, putative	0.0558	0.6674	0.5
Echinococcus granulosus	neuroligin	0.0138	0.1332	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1332	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1332	0.1332
Entamoeba histolytica	hypothetical protein	0.0036	0.0024	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0199	0.0199
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0024	0.0024
Toxoplasma gondii	hypothetical protein	0.0558	0.6674	0.5
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1332	0.1332
Trypanosoma brucei	Peptide deformylase 2	0.0213	0.2281	0.5
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0213	0.2281	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.037	0.037
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.037	0.037
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0819	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.037	0.0347
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0138	0.1332	0.1311
Entamoeba histolytica	hypothetical protein	0.0036	0.0024	0.5
Echinococcus granulosus	tar DNA binding protein	0.0063	0.037	0.0347
Echinococcus multilocularis	para nitrobenzyl esterase	0.0138	0.1332	0.1311
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0138	0.1332	0.1332
Onchocerca volvulus		0.0138	0.1332	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.037	0.037
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0213	0.2281	0.5
Brugia malayi	hypothetical protein	0.0138	0.1332	0.1332
Onchocerca volvulus		0.0138	0.1332	0.5
Mycobacterium ulcerans	peptide deformylase	0.0558	0.6674	1
Brugia malayi	Carboxylesterase family protein	0.0138	0.1332	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1332	0.1332
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.037	0.037
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0558	0.6674	0.5
Loa Loa (eye worm)	carboxylesterase	0.0819	1	1
Echinococcus granulosus	acetylcholinesterase	0.0819	1	1
Brugia malayi	TAR-binding protein	0.0063	0.037	0.037
Entamoeba histolytica	hypothetical protein	0.0036	0.0024	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0819	1	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0213	0.2281	0.5
Brugia malayi	Carboxylesterase family protein	0.0138	0.1332	0.1332
Echinococcus multilocularis	neuroligin	0.0138	0.1332	0.1311
Plasmodium falciparum	peptide deformylase	0.0558	0.6674	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.037	0.037
Onchocerca volvulus		0.0138	0.1332	0.5
Brugia malayi	RNA binding protein	0.0063	0.037	0.037
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1332	0.1332
Onchocerca volvulus		0.0138	0.1332	0.5
Loa Loa (eye worm)	carboxylesterase	0.0138	0.1332	0.1332
Echinococcus granulosus	acetylcholinesterase	0.0819	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0138	0.1332	0.1332
Treponema pallidum	polypeptide deformylase (def)	0.0558	0.6674	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0819	1	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.1332	0.1332
Brugia malayi	Carboxylesterase family protein	0.0819	1	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0024	0.5
Brugia malayi	hypothetical protein	0.0036	0.0024	0.0024
Loa Loa (eye worm)	RNA binding protein	0.0063	0.037	0.037
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0213	0.2281	0.5
Chlamydia trachomatis	peptide deformylase	0.0558	0.6674	0.5
Brugia malayi	Carboxylesterase family protein	0.0138	0.1332	0.1332
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0138	0.1332	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0199	0.0199

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.35 nM	Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay	ChEMBL.	22579486
IC50 (binding)	= 1.7 nM	Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay	ChEMBL.	22579486

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: CHEMBL2032140

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1654539