TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.453 | Formula: C19H22N2O5S
H donors: 1 H acceptors: 3 LogP: 2.21 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)c(cc1S(=O)(=O)N1[C@H](C)Cc2c1cccc2)NC(=O)C
InChi: 1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)/t12-/m1/s1
InChiKey: WCESRWVTCVMYMU-GFCCVEGCSA-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
Escherichia coli	fused N-acetyl glucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyl transferase	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	N-acetylglucosamine-1-phosphate uridyltransferase	Get druggable targets OG5_131193	All targets in OG5_131193
Mycobacterium ulcerans	bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase	Get druggable targets OG5_131193	All targets in OG5_131193
Mycobacterium leprae	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	Get druggable targets OG5_131193	All targets in OG5_131193
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	Get druggable targets OG5_131193	All targets in OG5_131193

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	Cathepsin L-like precursor	0.003	0.0014	0.3182
Loa Loa (eye worm)	cysteine protease	0.0044	0.0045	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	0.0684	0.1396	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0014	0.0023
Brugia malayi	Papain family cysteine protease containing protein	0.0044	0.0045	1
Onchocerca volvulus		0.0044	0.0045	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.476	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0045	0.0073
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0014	0.0023
Leishmania major	cathepsin L-like protease	0.0044	0.0045	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0044	0.0045	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.476	1	1
Leishmania major	cathepsin L-like protease	0.0044	0.0045	0.5
Echinococcus multilocularis	cysteine protease	0.0044	0.0045	1
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.0014	0.0014
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.0045	1
Onchocerca volvulus		0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.476	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.476	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0045	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.1811	0.3775	0.3775
Mycobacterium leprae	Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU	0.0684	0.1396	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.0045	0.0073
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0045	0.0073
Onchocerca volvulus	Cathepsin F homolog	0.0044	0.0045	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0045	1
Leishmania major	cysteine peptidase A (CPA)	0.0044	0.0045	0.5
Toxoplasma gondii	cathepsin CPC1	0.476	1	1
Leishmania major	cathepsin L-like protease	0.0044	0.0045	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0044	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0045	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0045	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Brugia malayi	cathepsin L-like precursor	0.003	0.0014	0.3182
Onchocerca volvulus		0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.2957	0.6194	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0045	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0684	0.1396	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.0045	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0045	1
Leishmania major	cathepsin L-like protease	0.0044	0.0045	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.0045	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.003	0.0014	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0045	1
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0045	0.0073
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.0045	0.0073
Echinococcus granulosus	cathepsin l1	0.003	0.0014	0.3182
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0045	0.0073
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0045	0.0073
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0044	0.0045	1
Loa Loa (eye worm)	ctsf protein	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.476	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0044	0.0045	0.0045
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0044	0.0045	1
Mycobacterium ulcerans	bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase	0.0684	0.1396	1
Plasmodium vivax	vivapain-2	0.0044	0.0045	0.0045
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Leishmania major	cathepsin L-like protease	0.0044	0.0045	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0045	0.0073
Echinococcus multilocularis	cysteine protease	0.0044	0.0045	1
Leishmania major	cathepsin L-like protease	0.0044	0.0045	0.5
Onchocerca volvulus		0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Leishmania major	cathepsin L-like protease	0.0044	0.0045	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.476	1	1
Toxoplasma gondii	eukaryotic initiation factor-2B, gamma subunit, putative	0.0125	0.0217	0.0172
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0044	0.0045	0.0045
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0014	0.3182
Brugia malayi	Cathepsin L-like precursor	0.003	0.0014	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Plasmodium vivax	vivapain-2	0.0044	0.0045	0.0045
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0045	0.0073
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0045	0.0073
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Onchocerca volvulus		0.0044	0.0045	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0045	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Onchocerca volvulus		0.0044	0.0045	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.0045	0.0045
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.0045	0.0045
Leishmania major	cathepsin L-like protease	0.0044	0.0045	0.5
Entamoeba histolytica	cysteine protease, putative	0.0044	0.0045	1
Loa Loa (eye worm)	fibroinase	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.1811	0.3775	0.3775
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.0045	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0045	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0045	0.0073
Treponema pallidum	licC protein (licC)	0.0125	0.0217	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0044	0.0045	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.003	0.0014	0.3182
Toxoplasma gondii	cathepsin CPC2	0.1811	0.3775	0.3747
Echinococcus granulosus	cathepsin l1	0.0044	0.0045	1
Onchocerca volvulus		0.0044	0.0045	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0045	0.0073

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.699	Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate	ChEMBL.	25544688
IC50 (binding)	= 2 uM	Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate	ChEMBL.	25544688

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: CHEMBL3414896

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 1927214