TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 295.182 | Formula: C15H26BNO4
H donors: 1 H acceptors: 1 LogP: 1.94 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@H](CCB1O[C@]23[C@](O1)(C)CCC(C2)C3(C)C)N
InChi: 1S/C15H26BNO4/c1-13(2)10-5-7-14(3)15(13,9-10)21-16(20-14)8-6-11(17)12(18)19-4/h10-11H,5-9,17H2,1-4H3/t10?,11-,14-,15+/m0/s1
InChiKey: IQWAFKODDRXDEP-FCXHOERTSA-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 pyogenes serotype M1	Glutamyl-tRNA(Gln) amidotransferase subunit C	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Wolbachia endosymbiont of Brugia malayi	Asp-tRNAAsn/Glu-tRNAGln amidotransferase C subunit	Get druggable targets OG5_131873	All targets in OG5_131873
Mycobacterium tuberculosis	Probable glutamyl-tRNA(GLN) amidotransferase (subunit C) GatC (Glu-ADT subunit C)	Get druggable targets OG5_131873	All targets in OG5_131873
Mycobacterium ulcerans	aspartyl/glutamyl-tRNA amidotransferase subunit C	Get druggable targets OG5_131873	All targets in OG5_131873
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit C	Get druggable targets OG5_131873	All targets in OG5_131873
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT C) GATC (Glu-ADT SUBUNIT C)	Get druggable targets OG5_131873	All targets in OG5_131873

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium knowlesi	Plasmodium exported protein, unknown function	Glutamyl-tRNA(Gln) amidotransferase subunit C	100 aa	94 aa	25.5 %
Trichomonas vaginalis	conserved hypothetical protein	Glutamyl-tRNA(Gln) amidotransferase subunit C	100 aa	89 aa	22.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	cytochrome P450, putative	0.0025	0	0.5
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.0274	0.2632	0.2632
Loa Loa (eye worm)	mbt repeat family protein	0.0052	0.0288	0.0609
Schistosoma mansoni	bromodomain containing protein	0.0073	0.0507	0.1241
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0188	0.2714
Loa Loa (eye worm)	hypothetical protein	0.006	0.0365	0.0771
Leishmania major	cytochrome p450-like protein	0.0025	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.0802	0.2236
Mycobacterium ulcerans	thymidine phosphorylase	0.0972	1	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0046	0.0217	0.5
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0052	0.0288	0.0502
Brugia malayi	hypothetical protein	0.0473	0.4727	1
Wolbachia endosymbiont of Brugia malayi	Asp-tRNAAsn/Glu-tRNAGln amidotransferase C subunit	0.0391	0.3858	0.5
Brugia malayi	mbt repeat family protein	0.0052	0.0288	0.0609
Echinococcus multilocularis	Protein lozenge	0.0059	0.036	0.0224
Schistosoma mansoni	chromobox protein	0.0077	0.0543	0.1363
Loa Loa (eye worm)	heterochromatin protein 1	0.0077	0.0543	0.1149
Brugia malayi	mbt repeat family protein	0.0052	0.0288	0.0609
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0222	0.3419
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.006	0.0365	0.0771
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0188	0.0211
Echinococcus granulosus	polycomb protein SCMH1	0.0052	0.0288	0.0151
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.0972	1	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0052	0.0288	0.0151
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0052	0.0288	0.0428
Brugia malayi	PHD-finger family protein	0.0031	0.0061	0.0129
Loa Loa (eye worm)	acetyltransferase	0.0149	0.1311	0.2774
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.0543	1
Loa Loa (eye worm)	runx1	0.0059	0.036	0.0762
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.0802	0.2236
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.0802	0.0672
Loa Loa (eye worm)	hypothetical protein	0.0473	0.4727	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0207	0.1918	0.1804
Loa Loa (eye worm)	MBCTL1	0.006	0.0365	0.0771
Loa Loa (eye worm)	hypothetical protein	0.0473	0.4727	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.006	0.0365	0.0229
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.0802	0.0672
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0245	0.0518
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.0274	0.2632	0.0211
Loa Loa (eye worm)	hypothetical protein	0.0131	0.1118	0.2366
Trypanosoma cruzi	cytochrome P450, putative	0.0025	0	0.5
Echinococcus multilocularis	polycomb protein SCMH1	0.0052	0.0288	0.0151
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0222	0.3419
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0046	0.0217	0.3319
Mycobacterium ulcerans	aspartyl/glutamyl-tRNA amidotransferase subunit C	0.0391	0.3858	0.3858
Onchocerca volvulus		0.0052	0.0288	0.0428
Echinococcus granulosus	chromobox protein 1	0.0077	0.0543	0.041
Schistosoma mansoni	sex comb on midleg homolog	0.0052	0.0288	0.0502
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0143	0.124	0.1116
Echinococcus granulosus	chromobox protein 1	0.0077	0.0543	0.041
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.0543	1
Echinococcus multilocularis	chromobox protein 1	0.0077	0.0543	0.041
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0089	0.0189
Brugia malayi	Heterochromatin protein 1	0.0077	0.0543	0.1149
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0101	0.0802	0.1696
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit C	0.0391	0.3858	0.5
Schistosoma mansoni	lipoxygenase	0.0061	0.0382	0.0817
Brugia malayi	hypothetical protein	0.0038	0.0139	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0042	0.018	0.038
Trypanosoma cruzi	cytochrome P450, putative	0.0025	0	0.5
Echinococcus multilocularis	histone acetyltransferase MYST2	0.006	0.0365	0.0229
Brugia malayi	Bromodomain containing protein	0.0046	0.0217	0.0458
Brugia malayi	Bromodomain containing protein	0.0086	0.0643	0.136
Brugia malayi	acetyltransferase, GNAT family protein	0.0149	0.1311	0.2774
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT C) GATC (Glu-ADT SUBUNIT C)	0.0391	0.3858	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.0152	0.5
Schistosoma mansoni	myelin transcription factor 1 myt1	0.006	0.0365	0.076
Schistosoma mansoni	hypothetical protein	0.0319	0.3103	1
Schistosoma mansoni	lozenge	0.0059	0.036	0.0745
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0188	0.2714
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0151	0.0012
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.0802	0.0672
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.0222	0.0286
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0149	0.1311	0.1188
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0046	0.0217	0.3319
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0046	0.0217	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0046	0.0217	0.0079
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0069	0.0465	0.0331
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0101	0.0802	0.1696
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0188	0.0397
Giardia lamblia	Histone acetyltransferase GCN5	0.004	0.0152	0.5
Echinococcus granulosus	SAM and MBT domain containing protein	0.0052	0.0288	0.0151
Brugia malayi	aspartyl/glutamyl-tRNA(Asn/Gln) amidotransferase subunit C	0.0131	0.1118	0.2366
Brugia malayi	chromobox protein homolog 3	0.0043	0.0188	0.0397
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.0802	0.0672
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.0802	0.2236
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0151	0.0012
Loa Loa (eye worm)	cytochrome P450 family protein	0.0058	0.0342	0.0723
Echinococcus granulosus	histone acetyltransferase MYST2	0.006	0.0365	0.0229
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0061	0.0382	0.0246
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0069	0.0465	0.0331
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0149	0.1311	0.3954
Echinococcus multilocularis	chromobox protein 1	0.0077	0.0543	0.041
Echinococcus multilocularis	thymidine phosphorylase	0.0972	1	1
Schistosoma mansoni	sex comb on midleg homolog	0.0052	0.0288	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0288	0.0609
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.006	0.0365	0.0229
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0046	0.0217	0.5
Entamoeba histolytica	acetyltransferase, GNAT family	0.004	0.0152	1
Brugia malayi	Cytochrome P450 family protein	0.0058	0.0342	0.0723
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0207	0.1918	0.1804
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0555	0.1175
Onchocerca volvulus		0.0473	0.4727	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0061	0.0382	0.0246
Schistosoma mansoni	chromobox protein	0.0077	0.0543	0.1363
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0267	0.0565

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.07 uM	In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln amidotransferase (Glu-AdT)	ChEMBL.	11549469
IC50 (binding)	= 0.07 uM	In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln amidotransferase (Glu-AdT)	ChEMBL.	11549469
IC50 (binding)	= 1.5 uM	In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln amidotransferase (Glu-AdT)	ChEMBL.	11549469
IC50 (binding)	= 1.5 uM	In vitro inhibitory concentration against Glutaminase activity of bacterial Glu-tRNA-Gln amidotransferase (Glu-AdT)	ChEMBL.	11549469
IC50 (functional)	> 100 uM	Tested for mammalian cellular toxicity expressed as IC50	ChEMBL.	11549469
MIC (functional)	= 2 ug ml-1	Tested for minimal growth inhibitory concentration against Streptococcus pneumoniae ATCC 49619	ChEMBL.	11549469
MIC (functional)	= 4 ug ml-1	Tested for minimal growth inhibitory concentration against Enterobacter faecalis ATCC 29212	ChEMBL.	11549469
MIC (functional)	= 8 ug ml-1	Tested for minimal growth inhibitory concentration against Streptococcus pyogenes ATCC 13709	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Tested for minimal growth inhibitory concentration against Staphylococcus aureus ATCC 29213	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Tested for minimal growth inhibitory concentration against Staphylococcus aureus ATCC 25923	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Tested for minimal growth inhibitory concentration against Staphylococcus aureus ATCC 4330	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Tested for minimal growth inhibitory concentration against S. carnosus ATCC 51365	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Tested for minimal growth inhibitory concentration against S. epidermidis ATCC 12228	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Tested for minimal growth inhibitory concentration against S. epidermidis ATCC 51625	ChEMBL.	11549469
MIC (functional)	= 64 ug ml-1	Tested for minimal growth inhibitory concentration against Helicobacter pylori ATCC 43629	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Minimum inhibitory concentration against Escherichia coli strain tolC	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Minimum inhibitory concentration against Escherichia coli strain SM101	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Minimum inhibitory concentration against Escherichia coli strain tolC	ChEMBL.	11549469
MIC (functional)	> 64 ug ml-1	Minimum inhibitory concentration against Escherichia coli strain SM101	ChEMBL.	11549469

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: CHEMBL85646

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 139528