TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 243.284 | Formula: C12H9N3OS
H donors: 1 H acceptors: 3 LogP: 2.17 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)n1nc2c(c1O)SCC2
InChi: 1S/C12H9N3OS/c13-7-8-1-3-9(4-2-8)15-12(16)11-10(14-15)5-6-17-11/h1-4,16H,5-6H2
InChiKey: UCUQCVBJVHIQOV-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Staphylococcus aureus	UDP-N-acetylmuramoylalanine-D-glutamate ligase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase	Get druggable targets OG5_132024	All targets in OG5_132024
Treponema pallidum	UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD)	Get druggable targets OG5_132024	All targets in OG5_132024
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramoylalanine-D-glutamate ligase	Get druggable targets OG5_132024	All targets in OG5_132024
Chlamydia trachomatis	UDP-N-acetylmuramoylalanine--D-glutamate ligase	Get druggable targets OG5_132024	All targets in OG5_132024
Mycobacterium leprae	Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD	Get druggable targets OG5_132024	All targets in OG5_132024
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD	Get druggable targets OG5_132024	All targets in OG5_132024

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl pentapeptide synthase	UDP-N-acetylmuramoylalanine-D-glutamate ligase	449 aa	368 aa	23.4 %
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	UDP-N-acetylmuramoylalanine-D-glutamate ligase	449 aa	366 aa	20.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	lysine specific demethylase 5A	0.0057	0.048	0.1345
Entamoeba histolytica	hypothetical protein	0.0073	0.0675	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl pentapeptide synthase	0.0128	0.1338	0.3507
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0047	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0303	0.3452	1
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.0128	0.1338	0.2753
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0047	0.0084
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0042	0.0307	1
Entamoeba histolytica	hypothetical protein	0.0073	0.0675	1
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0047	0.0995
Entamoeba histolytica	hypothetical protein	0.0073	0.0675	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0112	0.3253
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramate-alanine ligase	0.0128	0.1338	0.3507
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.048	0.1345
Schistosoma mansoni	folylpolyglutamate synthase	0.0042	0.0307	0.084
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0138	0.4132
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.048	0.1345
Mycobacterium ulcerans	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase	0.0416	0.481	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0057	0.048	0.0463
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0047	0.0995
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0047	0.0084
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0042	0.0307	0.0289
Entamoeba histolytica	Ran family GTPase	0.0021	0.0047	0.0437
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD	0.0288	0.3267	1
Mycobacterium leprae	Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD	0.0288	0.3267	1
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE)	0.0128	0.1338	0.2753
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0042	0.0307	0.084
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0047	0.0995
Schistosoma mansoni	importin beta-1	0.0028	0.0138	0.0347
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0047	0.0615
Chlamydia trachomatis	UDP-N-acetylmuramoylalanine--D-glutamate ligase	0.0416	0.481	1
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0073	0.1885
Mycobacterium tuberculosis	Possible ligase	0.0042	0.0307	0.0887
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.0675	0.0658
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0112	0.3253
Brugia malayi	Importin beta-1 subunit	0.0028	0.0138	0.1791
Plasmodium falciparum	importin beta, putative	0.0028	0.0138	0.4132
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0073	0.1885
Schistosoma mansoni	hypothetical protein	0.0073	0.0675	0.1913
Treponema pallidum	UDP-N-acetylmuramate--L-alanine ligase	0.0128	0.1338	0.2753
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0042	0.0307	1
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.0128	0.1338	0.2753
Entamoeba histolytica	hypothetical protein	0.0023	0.0073	0.0827
Mycobacterium leprae	ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.0128	0.1338	0.3481
Brugia malayi	FolC bifunctional protein	0.0042	0.0307	0.399
Brugia malayi	jmjC domain containing protein	0.0057	0.048	0.6244
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0042	0.0307	0.084
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF)	0.0128	0.1338	0.2753
Schistosoma mansoni	ran	0.0021	0.0047	0.0084
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0138	0.4132
Leishmania major	folylpolyglutamate synthetase	0.0042	0.0307	1
Entamoeba histolytica	hypothetical protein	0.0073	0.0675	1
Loa Loa (eye worm)	FolC protein	0.0042	0.0307	0.084
Echinococcus granulosus	snurportin 1	0.0303	0.3452	1
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0138	0.4132
Leishmania major	GTP-binding protein, putative	0.0021	0.0047	0.0995
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0057	0.048	0.0463
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramoylalanine-D-glutamate ligase	0.033	0.3779	1
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0047	0.0995
Brugia malayi	hypothetical protein	0.0026	0.0112	0.1461
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0073	0.1885
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase	0.0128	0.1338	0.2753
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0047	0.0995
Treponema pallidum	UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD)	0.0416	0.481	1
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0042	0.0307	1
Brugia malayi	hypothetical protein	0.0073	0.0675	0.8779
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0042	0.0307	0.0289
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0073	0.1885
Echinococcus multilocularis	snurportin 1	0.0303	0.3452	0.344
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.0128	0.1338	0.406
Schistosoma mansoni	ran	0.0021	0.0047	0.0084
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0112	0.3253
Trichomonas vaginalis	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0042	0.0307	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0112	0.3253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0112	0.0273
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.0128	0.1338	0.3481
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0138	0.0119
Schistosoma mansoni	hypothetical protein	0.0303	0.3452	1
Brugia malayi	RNA, U transporter 1	0.0081	0.0769	1
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.0128	0.1338	0.406
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0138	0.4132
Brugia malayi	jmjC domain containing protein	0.0057	0.048	0.6244
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0019	0.0242
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.048	0.1345
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0047	0.0029
Schistosoma mansoni	jumonji domain containing protein	0.0057	0.048	0.1345
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0042	0.0307	1
Mycobacterium ulcerans	UDP-N-acetylmuramate--L-alanine ligase	0.0128	0.1338	0.2753
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl tripeptide synthase	0.0128	0.1338	0.3507
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0112	0.3253
Trichomonas vaginalis	ran, putative	0.0021	0.0047	0.0995
Mycobacterium ulcerans	UDP-N-acetylmuramyl tripeptide synthase	0.0042	0.0307	0.0602
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.0675	0.1913
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0073	0.1885
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0112	0.3253
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.0675	0.1913
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0057	0.048	0.1345
Leishmania major	hypothetical protein, conserved	0.0026	0.0112	0.3253
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0042	0.0307	1
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0042	0.0307	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0138	0.0347
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0112	0.3253
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0047	0.0995
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0138	0.0347
Treponema pallidum	folylpolyglutamate synthetase (folC)	0.0128	0.1338	0.2753
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0042	0.0307	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12 ug ml-1	In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase	ChEMBL.	12852973
IC50 (binding)	= 12 ug ml-1	In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase	ChEMBL.	12852973
IC50 (binding)	> 25 ug ml-1	In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase	ChEMBL.	12852973
IC50 (binding)	> 25 ug ml-1	In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanine synthetase	ChEMBL.	12852973
IC50 (binding)	> 25 ug ml-1	In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase	ChEMBL.	12852973
IC50 (binding)	> 25 ug ml-1	In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanine synthetase	ChEMBL.	12852973
logP (ADMET)	= 2.53	Partition coefficient (logP)	ChEMBL.	12852973
MIC (functional)	= 4 ug ml-1	Minimum inhibitory activity against Staphylococcus pneumoniae GC1894 (PRSP)	ChEMBL.	12852973
MIC (functional)	= 4 ug ml-1	Minimum inhibitory activity against MSCNS GC 646	ChEMBL.	12852973
MIC (functional)	= 8 ug ml-1	Minimum inhibitory activity against Staphylococcus aureus GC 2216 (ATCC)	ChEMBL.	12852973
MIC (functional)	= 8 ug ml-1	Minimum inhibitory activity against Enterococcus faecalis GC 4555 (ATCC)	ChEMBL.	12852973
MIC (functional)	= 8 ug ml-1	Minimum inhibitory activity against Enterococcus faecalis GC 2242 (VRE)	ChEMBL.	12852973
MIC (functional)	= 16 ug ml-1	Minimum inhibitory activity against Staphylococcus aureus GC 4543 (MSSA)	ChEMBL.	12852973
MIC (functional)	= 32 ug ml-1	Minimum inhibitory activity against Staphylococcus aureus GC 1131 (MRSA)	ChEMBL.	12852973
MIC (functional)	= 64 ug ml-1	Minimum inhibitory activity against Escherichia coli GC 4560	ChEMBL.	12852973
MIC (functional)	= 64 ug ml-1	Minimum inhibitory activity against Escherichia coli GC 4560	ChEMBL.	12852973
MIC (functional)	> 128 ug ml-1	Minimum inhibitory activity in presence of 4% bovine serum albumin against Staphylococcus pneumoniae GC1894 (PRSP)	ChEMBL.	12852973
MIC (functional)	> 128 ug ml-1	Minimum inhibitory activity against Escherichia coli GC 4559	ChEMBL.	12852973
MIC (functional)	> 128 ug ml-1	Minimum inhibitory activity against Escherichia coli GC 4559	ChEMBL.	12852973

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: CHEMBL84684

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 142768