TDR Targets

Basic information

Technical information

TDR Targets ID: 1395093
Name: 2-[[5,7-dimethyl-6-(phenylmethyl)-[1,2,4]tria zolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-(1,4-di oxa-8-azaspiro[4.5]decan-8-yl)ethanone
MW: 453.557 | Formula: C23H27N5O3S
H donors: 0 H acceptors: 4 LogP: 3.14 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCC2(CC1)OCCO2)CSc1nn2c(n1)nc(c(c2C)Cc1ccccc1)C
InChi: 1S/C23H27N5O3S/c1-16-19(14-18-6-4-3-5-7-18)17(2)28-21(24-16)25-22(26-28)32-15-20(29)27-10-8-23(9-11-27)30-12-13-31-23/h3-7H,8-15H2,1-2H3
InChiKey: YDYHNNGLCVRJPA-UHFFFAOYSA-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

2-[[5,7-dimethyl-6-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
2-[[6-(benzyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
MLS000519902
SMR000130317

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Trichomonas vaginalis	acetylornithine aminotransferase, putative	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Probable aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	437 aa	397 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0049	0.1103	0.0961
Loa Loa (eye worm)	matrixin family protein	0.0118	0.4456	0.5072
Schistosoma mansoni	inositol monophosphatase	0.0045	0.0895	0.2086
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0115	0.429	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0115	0.429	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0839	0.1956
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0115	0.429	1
Mycobacterium ulcerans	hypothetical protein	0.0184	0.7617	1
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0026	0	0.5
Loa Loa (eye worm)	matrixin family protein	0.0108	0.3983	0.4514
Brugia malayi	Hemopexin family protein	0.0069	0.2091	0.2422
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0449	0.0465
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.006	0.1618	0.1672
Brugia malayi	Matrixin family protein	0.0049	0.1103	0.1277
Toxoplasma gondii	ABC1 family protein	0.0035	0.0449	0.1048
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0205	0.8633	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0912	0.0891
Brugia malayi	Pre-SET motif family protein	0.0205	0.8633	1
Mycobacterium tuberculosis	Probable aminotransferase	0.0184	0.7617	0.7874
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0449	1
Brugia malayi	beta-lactamase	0.0035	0.0449	0.0521
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0449	0.0345
Brugia malayi	Matrixin family protein	0.0118	0.4456	0.5161
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0895	0.116
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.004	0.0669	0.0878
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0449	0.0465
Brugia malayi	beta-lactamase family protein	0.0035	0.0449	0.0521
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0912	0.2127
Brugia malayi	Pre-SET motif family protein	0.0029	0.0157	0.0182
Mycobacterium ulcerans	hydrolase	0.006	0.1618	0.2124
Onchocerca volvulus	Matrilysin homolog	0.0108	0.3983	0.3887
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0912	0.1244
Brugia malayi	hypothetical protein	0.0043	0.0839	0.0972
Onchocerca volvulus		0.0035	0.0449	0.0297
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.9674	1
Echinococcus granulosus	inositol monophosphatase 1	0.0045	0.0895	0.122
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0449	0.0465
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0115	0.429	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0839	0.1144
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0912	0.1244
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.006	0.1618	0.1874
Trichomonas vaginalis	CMGC family protein kinase	0.0115	0.429	0.4022
Plasmodium vivax	SET domain protein, putative	0.0029	0.0157	0.3491
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0449	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1103	0.1116
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0184	0.7617	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0045	0.0895	1
Brugia malayi	Matrixin family protein	0.0049	0.1103	0.1277
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0115	0.429	1
Trichomonas vaginalis	set domain proteins, putative	0.0233	1	1
Loa Loa (eye worm)	inositol-1	0.0045	0.0895	0.0871
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0895	0.116
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0449	0.0465
Onchocerca volvulus	Matrilysin homolog	0.0049	0.1103	0.0961
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0045	0.0895	0.2086
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0449	0.0345
Echinococcus granulosus	mitogen activated protein kinase 3	0.0115	0.429	0.5848
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0184	0.7617	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0115	0.429	0.4877
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0157	0.0366
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0449	0.0613
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0449	0.059
Trypanosoma brucei	protein kinase, putative	0.0115	0.429	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0912	0.2127
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0449	0.0613
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0449	0.0465
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0178	0.7336	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1103	0.1116
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0912	0.1057
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0449	0.059
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0912	0.2127
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0157	0.0366
Schistosoma mansoni	hypothetical protein	0.0043	0.0839	0.1956
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0184	0.7617	0.7874
Echinococcus granulosus	mitogen activated protein kinase	0.0115	0.429	0.5848
Brugia malayi	Matrixin family protein	0.0049	0.1103	0.1277
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0157	0.0366
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0184	0.7617	0.7505
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0449	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0449	0.0345
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0912	0.1244
Schistosoma mansoni	hypothetical protein	0.0069	0.2091	0.4873
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0895	0.116
Schistosoma mansoni	serine/threonine protein kinase	0.0115	0.429	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0449	0.0345
Onchocerca volvulus		0.0069	0.2091	0.1965
Echinococcus multilocularis	mitogen activated protein kinase	0.0115	0.429	0.5848
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0045	0.0895	0.1175
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0157	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0449	0.0345
Mycobacterium leprae	PROBABLE HYDROLASE	0.006	0.1618	0.2124
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0157	0.0214
Trichomonas vaginalis	CMGC family protein kinase	0.0115	0.429	0.4022
Brugia malayi	Inositol-1	0.0045	0.0895	0.1037
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0449	0.1048
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0108	0.3983	0.3887
Trichomonas vaginalis	inositol monophosphatase, putative	0.0045	0.0895	0.0467
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0115	0.429	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0912	0.1244
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0449	0.0465
Brugia malayi	Matrixin family protein	0.0049	0.1103	0.1277
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0045	0.0895	1
Onchocerca volvulus		0.0035	0.0449	0.0297
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0449	0.059
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0895	0.116
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0115	0.429	0.5848
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.004	0.0669	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0449	0.0345
Mycobacterium ulcerans	lipase LipD	0.0035	0.0449	0.059
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0115	0.429	1
Trichomonas vaginalis	CMGC family protein kinase	0.0115	0.429	0.4022
Echinococcus multilocularis	inositol monophosphatase 1	0.0045	0.0895	0.122
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0449	0.059
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0045	0.0895	0.0467
Trichomonas vaginalis	CMGC family protein kinase	0.0115	0.429	0.4022
Brugia malayi	MAP kinase sur-1	0.0115	0.429	0.497
Schistosoma mansoni	inositol monophosphatase	0.0045	0.0895	0.2086
Loa Loa (eye worm)	hypothetical protein	0.006	0.1618	0.1724
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0157	0.0366
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0049	0.1103	0.257
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1103	0.1116
Giardia lamblia	Kinase, CMGC MAPK	0.0115	0.429	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0157	0.0366
Plasmodium falciparum	ornithine aminotransferase	0.0026	0	0.5
Onchocerca volvulus		0.0035	0.0449	0.0297
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0045	0.0895	0.0467
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0839	0.1144
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0115	0.429	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0449	0.0521
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0449	0.0345
Loa Loa (eye worm)	matrix metalloproteinase	0.0049	0.1103	0.1116
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0449	0.059
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0105	0.0143
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0449	0.1048
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0449	0.0345
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0449	0.059
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0449	0.0521
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0157	0.0214
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0449	0.0465
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0449	0.0465
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0178	0.7336	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	2.82 uM	PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	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

ChEMBL: CHEMBL1525508

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1395093