TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.366 | Formula: C17H21N3O4
H donors: 0 H acceptors: 2 LogP: 1.32 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)Cn1nnc(c1)c1ccccc1
InChi: 1S/C17H21N3O4/c1-17(2)23-14-13(22-16(21-3)15(14)24-17)10-20-9-12(18-19-20)11-7-5-4-6-8-11/h4-9,13-16H,10H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChiKey: HBBIFWIMEWGNHN-KLHDSHLOSA-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
Saccharomyces cerevisiae	alpha-glucosidase MAL12	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	alpha amylase	Get druggable targets OG5_126827	All targets in OG5_126827
Echinococcus granulosus	alpha glucosidase	Get druggable targets OG5_126827	All targets in OG5_126827
Candida albicans	one of two alpha amylase genes similar to P.angusta Mal1p and to S. cerevisiae YGR287C	Get druggable targets OG5_126827	All targets in OG5_126827
Mycobacterium ulcerans	trehalose synthase TreS	Get druggable targets OG5_126827	All targets in OG5_126827
Brugia malayi	Alpha amylase, catalytic domain containing protein	Get druggable targets OG5_126827	All targets in OG5_126827
Mycobacterium leprae	Putative uncharacterized protein ML2045	Get druggable targets OG5_126827	All targets in OG5_126827
Schistosoma mansoni	alpha-amylase	Get druggable targets OG5_126827	All targets in OG5_126827
Schistosoma mansoni	alpha-amylase	Get druggable targets OG5_126827	All targets in OG5_126827
Echinococcus multilocularis	alpha glucosidase	Get druggable targets OG5_126827	All targets in OG5_126827
Schistosoma mansoni	alpha-amylase	Get druggable targets OG5_126827	All targets in OG5_126827
Candida albicans	maltase gene whose transcription is induced by maltose and sucrose and repressed by glucose	Get druggable targets OG5_126827	All targets in OG5_126827
Mycobacterium tuberculosis	Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas	Get druggable targets OG5_126827	All targets in OG5_126827
Loa Loa (eye worm)	alpha amylase	Get druggable targets OG5_126827	All targets in OG5_126827
Candida albicans	one of two alpha amylase genes similar to P.angusta Mal1p and to S. cerevisiae YGR287C	Get druggable targets OG5_126827	All targets in OG5_126827
Schistosoma mansoni	alpha-amylase	Get druggable targets OG5_126827	All targets in OG5_126827
Schistosoma japonicum	ko:K01226 trehalose-6-phosphate hydrolase [EC3.2.1.93], putative	Get druggable targets OG5_126827	All targets in OG5_126827
Brugia malayi	Alpha amylase, catalytic domain containing protein	Get druggable targets OG5_126827	All targets in OG5_126827
Schistosoma japonicum	ko:K01182 oligo-1,6-glucosidase [EC3.2.1.10], putative	Get druggable targets OG5_126827	All targets in OG5_126827
Schistosoma japonicum	ko:K01238 putative glycosyl hydrolase, family 13; putative alpha-glucosidase [EC:3.2.1.-], putative	Get druggable targets OG5_126827	All targets in OG5_126827
Mycobacterium tuberculosis	Trehalose synthase TreS	Get druggable targets OG5_126827	All targets in OG5_126827
Schistosoma mansoni	alpha-amylase	Get druggable targets OG5_126827	All targets in OG5_126827
Entamoeba histolytica	oligo-1,6-glucosidase, putative	Get druggable targets OG5_126827	All targets in OG5_126827

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
Echinococcus multilocularis	carboxylesterase 5A	0.0615	0.6783	0.6756
Loa Loa (eye worm)	carboxylesterase	0.0615	0.6783	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0104	0.0762	0.0685
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.008	0.0476	0.046
Brugia malayi	RNA binding protein	0.0071	0.0373	0.0432
Onchocerca volvulus		0.0104	0.0762	0.1189
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0104	0.0762	0.3344
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0373	0.0339
Schistosoma mansoni	alpha-amylase	0.0089	0.0581	0.0583
Entamoeba histolytica	hypothetical protein	0.008	0.0476	0.7524
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0762	0.1124
Loa Loa (eye worm)	alpha amylase	0.0089	0.0581	0.0857
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0104	0.0762	0.3344
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0384	0.0566
Brugia malayi	Carboxylesterase family protein	0.0615	0.6783	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0156	0.205
Echinococcus granulosus	para nitrobenzyl esterase	0.0104	0.0762	0.0795
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0104	0.0762	0.0795
Schistosoma mansoni	hypothetical protein	0.008	0.0476	0.046
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.0156	0.0686
Entamoeba histolytica	oligo-1,6-glucosidase, putative	0.0089	0.0581	1
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0373	0.0339
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0156	0.205
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.0373	0.0432
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0104	0.0762	0.0795
Schistosoma mansoni	BC026374 protein (S09 family)	0.0104	0.0762	0.0795
Entamoeba histolytica	hypothetical protein	0.008	0.0476	0.7524
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.0373	0.0292
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0373	0.0339
Onchocerca volvulus		0.0104	0.0762	0.1189
Loa Loa (eye worm)	carboxylesterase	0.0104	0.0762	0.1124
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0156	0.023
Schistosoma mansoni	alpha-amylase	0.0089	0.0581	0.0583
Entamoeba histolytica	hypothetical protein	0.008	0.0476	0.7524
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0762	0.1124
Brugia malayi	Carboxylesterase family protein	0.0104	0.0762	0.1013
Schistosoma mansoni	microtubule-associated protein tau	0.0772	0.8629	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.228	1
Echinococcus multilocularis	acetylcholinesterase	0.0615	0.6783	0.6756
Brugia malayi	Carboxylesterase family protein	0.0104	0.0762	0.1013
Schistosoma mansoni	hypothetical protein	0.0072	0.0384	0.0352
Schistosoma mansoni	alpha-amylase	0.0089	0.0581	0.0583
Brugia malayi	hypothetical protein	0.0485	0.5253	0.7716
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0373	0.0339
Echinococcus granulosus	carboxylesterase 5A	0.0615	0.6783	0.784
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0762	0.1124
Mycobacterium tuberculosis	Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas	0.0089	0.0581	0.2551
Echinococcus multilocularis	neuroligin	0.0104	0.0762	0.0685
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0052	0.0156	0.205
Schistosoma mansoni	gliotactin	0.0104	0.0762	0.0795
Onchocerca volvulus		0.0104	0.0762	0.1189
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.0775	0.1143
Mycobacterium leprae	Putative uncharacterized protein ML2045	0.0089	0.0581	1
Loa Loa (eye worm)	hypothetical protein	0.0615	0.6783	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0762	0.1124
Schistosoma mansoni	acetylcholinesterase	0.0104	0.0762	0.0795
Schistosoma mansoni	alpha-amylase	0.0089	0.0581	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0615	0.6783	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0775	0.1143
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0156	0.205
Schistosoma mansoni	transcription factor LCR-F1	0.008	0.0476	0.046
Loa Loa (eye worm)	RNA binding protein	0.0071	0.0373	0.0549
Echinococcus granulosus	neuroligin	0.0104	0.0762	0.0795
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0052	0.0156	0.0686
Brugia malayi	TAR-binding protein	0.0071	0.0373	0.0432
Trichomonas vaginalis	spcc417.12 protein, putative	0.0104	0.0762	0.5
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0089	0.0581	0.0744
Entamoeba histolytica	hypothetical protein	0.008	0.0476	0.7524
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0104	0.0762	0.0795
Brugia malayi	Carboxylesterase family protein	0.0104	0.0762	0.1013
Mycobacterium ulcerans	trehalose synthase TreS	0.0089	0.0581	0.7629
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0156	0.023
Brugia malayi	AMP-binding enzyme family protein	0.0052	0.0156	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0485	0.5253	0.7744
Brugia malayi	AMP-binding enzyme family protein	0.0052	0.0156	0.0109
Schistosoma mansoni	lozenge	0.0061	0.0255	0.0201
Onchocerca volvulus		0.0104	0.0762	0.1189
Plasmodium vivax	acyl-CoA synthetase, putative	0.0039	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0762	0.1124
Onchocerca volvulus		0.0485	0.5253	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0762	0.1124
Echinococcus multilocularis	microtubule associated protein 2	0.0772	0.8629	0.8617
Leishmania major	4-coumarate:coa ligase-like protein	0.0052	0.0156	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0052	0.0156	0.205
Brugia malayi	AMP-binding enzyme family protein	0.0052	0.0156	0.0109
Loa Loa (eye worm)	runx1	0.0061	0.0255	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0762	0.1124
Leishmania major	4-coumarate:coa ligase-like protein	0.0052	0.0156	0.5
Plasmodium falciparum	acyl-CoA synthetase	0.0039	0	0.5
Brugia malayi	hypothetical protein	0.008	0.0476	0.0586
Loa Loa (eye worm)	acetylcholinesterase 1	0.0615	0.6783	1
Mycobacterium tuberculosis	Trehalose synthase TreS	0.0089	0.0581	0.2551
Loa Loa (eye worm)	carboxylesterase	0.0104	0.0762	0.1124
Brugia malayi	Carboxylesterase family protein	0.0104	0.0762	0.1013
Echinococcus granulosus	acetylcholinesterase	0.0615	0.6783	0.784
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0373	0.0339
Echinococcus multilocularis	alpha glucosidase	0.0089	0.0581	0.0502
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0104	0.0762	0.5
Brugia malayi	Carboxylesterase family protein	0.0615	0.6783	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.0775	0.1033
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.0775	0.1033
Echinococcus granulosus	BC026374 protein S09 family	0.0104	0.0762	0.0795
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.0373	0.0549
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.0384	0.0449
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0052	0.0156	0.205
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0104	0.0762	0.0685
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0083	0.0123
Mycobacterium ulcerans	hypothetical protein	0.0052	0.0156	0.205
Leishmania major	4-coumarate:coa ligase-like protein	0.0052	0.0156	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0104	0.0762	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0156	0.023
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0104	0.0762	0.3344
Schistosoma mansoni	alpha-amylase	0.0089	0.0581	0.0583
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.008	0.0476	0.0396
Echinococcus granulosus	alpha glucosidase	0.0089	0.0581	0.0583
Loa Loa (eye worm)	hypothetical protein	0.0485	0.5253	0.7744
Echinococcus multilocularis	acetylcholinesterase	0.0615	0.6783	0.6756
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0104	0.0762	0.0795
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0615	0.6783	0.784
Echinococcus multilocularis	para nitrobenzyl esterase	0.0104	0.0762	0.0685
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0052	0.0156	0.205
Onchocerca volvulus		0.0104	0.0762	0.1189
Echinococcus multilocularis	Protein lozenge	0.0061	0.0255	0.0173
Loa Loa (eye worm)	alpha amylase	0.0089	0.0581	0.0857
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0089	0.0581	0.0744
Echinococcus granulosus	microtubule associated protein 2	0.0772	0.8629	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0039	0	0.5
Echinococcus granulosus	tar DNA binding protein	0.0071	0.0373	0.0339
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.0373	0.0549
Brugia malayi	hypothetical protein	0.0104	0.0762	0.1013
Echinococcus granulosus	acetylcholinesterase	0.0615	0.6783	0.784
Mycobacterium ulcerans	carboxylesterase, LipT	0.0104	0.0762	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14.9 umol/L	Inhibition of yeast alpha-glucosidase MAL12 assessed as inhibition of p-nitrophenol release by spectrophotometry	ChEMBL.	20170190
Inhibition (binding)	= 94.4 %	Inhibition of yeast alpha-glucosidase MAL12 assessed as inhibition of p-nitrophenol release at 500 uM by spectrophotometry relative to control	ChEMBL.	20170190

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: CHEMBL598822

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 1098884