TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 651.839 | Formula: C35H53N7O5
H donors: 5 H acceptors: 6 LogP: 2.18 Rotable bonds: 21
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@@H](C(=O)N[C@H](C(=O)NCCC1CCCCC1)CC(=O)N1CCNCC1)NC(=O)Cc1ccc(cc1)CCCCn1ccnc1C
InChi: 1S/C35H53N7O5/c1-26-37-18-22-41(26)19-6-5-9-28-10-12-29(13-11-28)23-32(44)39-31(25-43)35(47)40-30(24-33(45)42-20-16-36-17-21-42)34(46)38-15-14-27-7-3-2-4-8-27/h10-13,18,22,27,30-31,36,43H,2-9,14-17,19-21,23-25H2,1H3,(H,38,46)(H,39,44)(H,40,47)/t30-,31-/m0/s1
InChiKey: OZSAPQOGXCROLD-CONSDPRKSA-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	6-phosphofructokinase	0.0118	0.1252	0.5961
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0052	0.0366	0.5
Trypanosoma brucei	phenylalanyl-tRNA synthetase alpha chain, putative	0.018	0.2078	1
Echinococcus granulosus	neuropeptide s receptor	0.0502	0.6395	1
Onchocerca volvulus		0.0052	0.0366	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0366	0.0734
Echinococcus multilocularis	neuropeptide s receptor	0.0502	0.6395	1
Schistosoma mansoni	6-phosphofructokinase	0.0118	0.1252	0.3222
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0052	0.0366	0.0572
Brugia malayi	Bromodomain containing protein	0.0042	0.0229	0.0953
Loa Loa (eye worm)	hypothetical protein	0.018	0.2078	1
Trichomonas vaginalis	phenylalanyl-tRNA synthetase alpha chain, putative	0.018	0.2078	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0292	0.0337
Entamoeba histolytica	phenylalanyl-tRNA synthetase alpha subunit, putative	0.018	0.2078	1
Toxoplasma gondii	phenylalanyl-tRNA synthetase alpha chain A, putative	0.018	0.2078	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0052	0.0366	0.0572
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0059	0.0462	0.0722
Entamoeba histolytica	phosphofructokinase, putative	0.0118	0.1252	0.5829
Trichomonas vaginalis	phenylalanyl-tRNA synthetase alpha chain, putative	0.0068	0.0584	0.2453
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0337	0.0527
Plasmodium falciparum	phenylalanine--tRNA ligase	0.012	0.1276	0.595
Schistosoma mansoni	hypothetical protein	0.0315	0.3888	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0065	0.054	0.0845
Mycobacterium tuberculosis	Probable phenylalanyl-tRNA synthetase, alpha chain PheS	0.0771	1	1
Schistosoma mansoni	phenylalanyl-tRNA synthetase subunit alpha	0.018	0.2078	0.5344
Plasmodium falciparum	phenylalanine--tRNA ligase alpha subunit	0.018	0.2078	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0118	0.1252	0.5829
Schistosoma mansoni	6-phosphofructokinase	0.0118	0.1252	0.3222
Giardia lamblia	Phenylalanyl-tRNA synthetase alpha chain	0.018	0.2078	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0052	0.0366	0.0941
Echinococcus granulosus	6 phosphofructokinase	0.0118	0.1252	0.1959
Mycobacterium ulcerans	phenylalanyl-tRNA synthetase subunit alpha	0.0771	1	1
Echinococcus granulosus	polycomb protein SCMH1	0.0052	0.0366	0.0572
Brugia malayi	mbt repeat family protein	0.0052	0.0366	0.1621
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0337	0.058
Echinococcus multilocularis	phenylalanyl tRNA synthetase	0.012	0.1276	0.1996
Echinococcus granulosus	histone acetyltransferase MYST2	0.0059	0.0462	0.0722
Echinococcus granulosus	SAM and MBT domain containing protein	0.0052	0.0366	0.0572
Echinococcus granulosus	neuropeptide receptor A26	0.0502	0.6395	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0337	0.0527
Loa Loa (eye worm)	6-phosphofructokinase	0.0118	0.1252	0.5534
Toxoplasma gondii	Ferredoxin-fold anticodon binding domain-containing protein	0.012	0.1276	0.595
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0059	0.0462	0.0722
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0118	0.1252	0.5829
Leishmania major	phenylalanyl-tRNA synthetase alpha chain, putative	0.018	0.2078	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0337	0.0867
Brugia malayi	mbt repeat family protein	0.0052	0.0366	0.1621
Loa Loa (eye worm)	phosphofructokinase	0.0118	0.1252	0.5534
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0337	0.1482
Schistosoma mansoni	bromodomain containing protein	0.0069	0.0592	0.1523
Wolbachia endosymbiont of Brugia malayi	phenylalanyl-tRNA synthetase subunit alpha	0.0771	1	0.5
Brugia malayi	phenylalanyl (f) trna synthetase protein 1	0.018	0.2078	1
Schistosoma mansoni	phenylalanyl-tRNA synthetase mitochondrial	0.012	0.1276	0.3283
Brugia malayi	Bromodomain containing protein	0.0081	0.0763	0.3564
Brugia malayi	phenylalanyl-tRNA synthetase, mitochondrial precursor, putative	0.012	0.1276	0.6078
Plasmodium falciparum	phenylalanine--tRNA ligase	0.0087	0.0838	0.3736
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0337	0.0867
Treponema pallidum	phenylalanyl-tRNA synthetase subunit alpha	0.018	0.2078	1
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0059	0.0462	0.2091
Trypanosoma cruzi	phenylalanyl-tRNA synthetase alpha chain, putative	0.018	0.2078	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0118	0.1252	0.5829
Entamoeba histolytica	phosphofructokinase, putative	0.0118	0.1252	0.5829
Schistosoma mansoni	phenylalanyl-tRNA synthetase subunit alpha	0.0068	0.0584	0.1503
Brugia malayi	phosphofructokinase	0.0118	0.1252	0.5961
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0204	0.2405	0.3761
Echinococcus granulosus	phenylalanyl tRNA synthetase alpha chain B	0.018	0.2078	0.3249
Brugia malayi	6-phosphofructokinase	0.0118	0.1252	0.5961
Loa Loa (eye worm)	MBCTL1	0.0059	0.0462	0.1254
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0059	0.0462	0.0722
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0039	0.0195	0.0304
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0059	0.0462	0.1188
Plasmodium vivax	phenylalanine--tRNA ligase, putative	0.0068	0.0584	0.2453
Trichomonas vaginalis	phenylalanyl-tRNA synthetase alpha chain, putative	0.0068	0.0584	0.2453
Echinococcus granulosus	phenylalanyl tRNA synthetase	0.012	0.1276	0.1996
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0264	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0077	0.07	0.2546
Schistosoma mansoni	sex comb on midleg homolog	0.0052	0.0366	0.0941
Trichomonas vaginalis	phosphofructokinase, putative	0.0118	0.1252	0.5829
Plasmodium vivax	phenylalanine--tRNA ligase, putative	0.012	0.1276	0.595
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0462	0.1254
Entamoeba histolytica	phosphofructokinase, putative	0.0118	0.1252	0.5829
Plasmodium vivax	phenylalanine--tRNA ligase alpha subunit, putative	0.018	0.2078	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0204	0.2405	0.3761
Loa Loa (eye worm)	phenylalanyl-tRNA synthetase	0.012	0.1276	0.5663
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0039	0.0195	0.0304
Loa Loa (eye worm)	mbt repeat family protein	0.0052	0.0366	0.0734
Echinococcus multilocularis	neuropeptide receptor A26	0.0502	0.6395	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0337	0.0527
Echinococcus multilocularis	phenylalanyl tRNA synthetase alpha chain B	0.018	0.2078	0.3249
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0065	0.054	0.0845
Trichomonas vaginalis	phosphofructokinase, putative	0.0118	0.1252	0.5829
Schistosoma mansoni	sex comb on midleg homolog	0.0052	0.0366	0.0941
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0337	0.0527
Echinococcus multilocularis	6 phosphofructokinase	0.0118	0.1252	0.1959
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0118	0.1252	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0337	0.0867
Loa Loa (eye worm)	6-phosphofructokinase	0.0118	0.1252	0.5534

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	0 uM	Tested for Inhibitory concentration against human N-myristoyltransferase (NMT) in radiochemical HPLC end point assay with peptide GNAASARR-NH2 and [3H]-myristoyl-CoA radioligand at 1 uM; ND=Not determined	ChEMBL.	No reference
IC50 (binding)	= 65 uM	Inhibition of Candida albicans N-myristoyltransferase (NMT) with peptide GNAASARR-NH2 and [3H]-myristoyl-CoA at 1 uM	ChEMBL.	No reference
IC50 (binding)	= 65 uM	Inhibition of Candida albicans N-myristoyltransferase (NMT) with peptide GNAASARR-NH2 and [3H]-myristoyl-CoA at 1 uM	ChEMBL.	No reference
Ratio (binding)	0	Selectivity ratio of the IC50 against human NMT to the IC50 against C. albicans NMT was determined; ND=Not determined	ChEMBL.	No reference

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

No literature references available for this target.

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Detailed information for compound 216258