TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.413 | Formula: C18H19NO3S
H donors: 2 H acceptors: 3 LogP: 3.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1)S
InChi: 1S/C18H19NO3S/c1-12(23)17(20)19-16(18(21)22)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12,16,23H,11H2,1H3,(H,19,20)(H,21,22)/t12-,16-/m0/s1
InChiKey: ISXNHFVFHVLVBQ-LRDDRELGSA-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
Homo sapiens	angiotensin I converting enzyme 2	Starlite/ChEMBL	References
Homo sapiens	membrane metallo-endopeptidase	Starlite/ChEMBL	References
Homo sapiens	angiotensin I converting enzyme	Starlite/ChEMBL	References
Homo sapiens	carboxypeptidase A1 (pancreatic)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Peptidase family M13 containing protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	peptidase family M13 containing protein	Get druggable targets OG5_127344	All targets in OG5_127344
Toxoplasma gondii	peptidase family M13 protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Onchocerca volvulus		Get druggable targets OG5_127344	All targets in OG5_127344
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	Get druggable targets OG5_127344	All targets in OG5_127344
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Mycobacterium ulcerans	zinc metalloprotease	Get druggable targets OG5_127344	All targets in OG5_127344
Echinococcus multilocularis	endothelin converting enzyme 1	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Neospora caninum	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Mycobacterium leprae	probable zinc metalloprotease	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Schistosoma japonicum	IPR000718,Peptidase M13, neprilysin,domain-containing	Get druggable targets OG5_127344	All targets in OG5_127344
Schistosoma japonicum	ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988
Loa Loa (eye worm)	peptidase family M13 containing protein	Get druggable targets OG5_127344	All targets in OG5_127344
Echinococcus granulosus	endothelin converting enzyme 1	Get druggable targets OG5_127344	All targets in OG5_127344
Brugia malayi	Angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127344	All targets in OG5_127344
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	Get druggable targets OG5_127344	All targets in OG5_127344

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	subfamily M14A unassigned peptidase	carboxypeptidase A1 (pancreatic)	419 aa	402 aa	33.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0757	0.7819	1
Brugia malayi	Peptidase family M13 containing protein	0.0114	0.0346	0.0091
Brugia malayi	Sugar transporter family protein	0.0757	0.7819	0.7761
Mycobacterium ulcerans	zinc metalloprotease	0.0114	0.0346	1
Plasmodium falciparum	hexose transporter	0.0757	0.7819	1
Onchocerca volvulus		0.0106	0.0258	0.5
Trypanosoma cruzi	hexose transporter, putative	0.0128	0.0512	0.1706
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0023	0.0023
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0757	0.7819	1
Schistosoma mansoni	glucose transport protein	0.0757	0.7819	1
Trichomonas vaginalis	glucose transporter, putative	0.0235	0.1749	0.1973
Trichomonas vaginalis	conserved hypothetical protein	0.0757	0.7819	1
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0106	0.0258	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Leishmania major	glucose transporter, lmgt2	0.0235	0.1749	1
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0235	0.1749	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0757	0.7819	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0023	0.0023
Onchocerca volvulus		0.0106	0.0258	0.5
Leishmania major	glucose transporter, lmgt3	0.0235	0.1749	1
Trichomonas vaginalis	sugar transporter, putative	0.0235	0.1749	0.1973
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Toxoplasma gondii	peptidase family M13 protein	0.0114	0.0346	0.0117
Onchocerca volvulus		0.0106	0.0258	0.5
Onchocerca volvulus		0.0106	0.0258	0.5
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0235	0.1749	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0023	0.0023
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0757	0.7819	1
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0235	0.1749	1
Trypanosoma brucei	glucose transporter 2A	0.0235	0.1749	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Trypanosoma brucei	glucose transporter, putative	0.0235	0.1749	1
Onchocerca volvulus		0.0106	0.0258	0.5
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Echinococcus multilocularis	General substrate transporter	0.0651	0.6582	0.8364
Trypanosoma brucei	glucose transporter, putative	0.0235	0.1749	1
Onchocerca volvulus		0.0106	0.0258	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0235	0.1749	0.1973
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0757	0.7819	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0023	0.0023
Onchocerca volvulus		0.0106	0.0258	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0757	0.7819	1
Trichomonas vaginalis	sugar transporter, putative	0.0235	0.1749	0.1973
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0757	0.7819	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0346	0.0346
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0757	0.7819	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0346	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Trypanosoma brucei	glucose transporter, putative	0.0235	0.1749	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Onchocerca volvulus		0.0106	0.0258	0.5
Echinococcus multilocularis	endothelin converting enzyme 1	0.0114	0.0346	0.0117
Trypanosoma brucei	glucose transporter, putative	0.0235	0.1749	1
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0106	0.0258	0.0258
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0757	0.7819	1
Schistosoma mansoni	glucose transport protein	0.0757	0.7819	1
Onchocerca volvulus		0.0106	0.0258	0.5
Echinococcus granulosus	endothelin converting enzyme 1	0.0114	0.0346	0.0117
Trypanosoma cruzi	hexose transporter, putative	0.0235	0.1749	1
Onchocerca volvulus		0.0106	0.0258	0.5
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0346	0.0346
Onchocerca volvulus		0.0106	0.0258	0.5
Wolbachia endosymbiont of Brugia malayi	major facilitator superfamily permease	0.0106	0.0258	0.5
Trypanosoma brucei	glucose transporter 1E	0.0235	0.1749	1
Toxoplasma gondii	facilitative glucose transporter GT1	0.0757	0.7819	1
Trypanosoma brucei	glucose transporter, putative	0.0235	0.1749	1
Onchocerca volvulus		0.0106	0.0258	0.5
Trypanosoma brucei	glucose transporter, putative	0.0235	0.1749	1
Loa Loa (eye worm)	sugar transporter	0.0757	0.7819	0.7819
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0023	0.0023
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0945	1	1
Leishmania major	glucose transporter, lmgt1	0.0235	0.1749	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0114	0.0346	0.0117
Trichomonas vaginalis	sugar transporter, putative	0.0235	0.1749	0.1973
Onchocerca volvulus		0.0106	0.0258	0.5
Trypanosoma cruzi	hexose transporter, putative	0.0235	0.1749	1
Echinococcus granulosus	General substrate transporter	0.0651	0.6582	0.8364
Trypanosoma brucei	glucose transporter, putative	0.0235	0.1749	1
Trypanosoma cruzi	hexose transporter, putative	0.0235	0.1749	1
Giardia lamblia	Sugar-proton symporter	0.0106	0.0258	0.5
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0114	0.0346	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Trichomonas vaginalis	glucose transporter, putative	0.0235	0.1749	0.1973
Trypanosoma cruzi	hexose transporter	0.0235	0.1749	1
Onchocerca volvulus		0.0106	0.0258	0.5
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0114	0.0346	0.0091
Onchocerca volvulus		0.0106	0.0258	0.5
Loa Loa (eye worm)	sugar transporter	0.0106	0.0258	0.0258
Trypanosoma brucei	glucose transporter, putative	0.0235	0.1749	1
Onchocerca volvulus	Putative transporter	0.0106	0.0258	0.5
Onchocerca volvulus		0.0106	0.0258	0.5
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Schistosoma mansoni	glucose transport protein	0.0757	0.7819	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Trichomonas vaginalis	conserved hypothetical protein	0.0235	0.1749	0.1973
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0258	0.0258
Plasmodium vivax	hexose transporter	0.0757	0.7819	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0023	0.0023
Giardia lamblia	Hexose transporter	0.0106	0.0258	0.5
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0235	0.1749	1
Mycobacterium leprae	probable zinc metalloprotease	0.0114	0.0346	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6.9 nM	Inhibition of human recombinant ACE2 by fluorescence assay	ChEMBL.	18078750
Ki (binding)	= 21 nM	Inhibition of human recombinant ACE by fluorescence assay	ChEMBL.	18078750
Ki (binding)	= 23 nM	Inhibition of human recombinant NEP by fluorescence assay	ChEMBL.	18078750
Ki (binding)	= 14000 nM	Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay	ChEMBL.	18078750
Ki app (binding)	= 6.9 nM	Inhibition of human recombinant ACE2 by fluorescence assay	ChEMBL.	18078750
Ki app (binding)	= 21 nM	Inhibition of human recombinant ACE by fluorescence assay	ChEMBL.	18078750
Ki app (binding)	= 23 nM	Inhibition of human recombinant NEP by fluorescence assay	ChEMBL.	18078750
Ki app (binding)	= 14000 nM	Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay	ChEMBL.	18078750

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: CHEMBL257727

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 519950