TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 382.41 | Formula: C21H22N2O5
H donors: 3 H acceptors: 5 LogP: 0.21 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)N[C@H](C(=O)O)Cc1ccccc1
InChi: 1S/C21H22N2O5/c24-19(25)13-23-18-9-5-4-8-15(18)10-11-16(20(23)26)22-17(21(27)28)12-14-6-2-1-3-7-14/h1-9,16-17,22H,10-13H2,(H,24,25)(H,27,28)/t16-,17-/m0/s1
InChiKey: VUCYCNRONPBINV-IRXDYDNUSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	Get druggable targets OG5_131988	All targets in OG5_131988

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
Loa Loa (eye worm)	hypothetical protein	0.043	0.2826	0.2493
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0628	0.4845	1
Loa Loa (eye worm)	hypothetical protein	0.1131	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0628	0.4845	0.3649
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Echinococcus multilocularis	cathepsin b	0.1131	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Echinococcus granulosus	cathepsin b	0.1131	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0338	0.1883	0.1507
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0338	0.1883	0.1507
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1131	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Brugia malayi	Cathepsin L-like precursor	0.0628	0.4845	0.4606
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.043	0.2826	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.0628	0.4845	1
Brugia malayi	Cathepsin L-like precursor	0.0628	0.4845	0.4606
Entamoeba histolytica	cysteine proteinase, putative	0.0628	0.4845	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0338	0.1883	0.1883
Echinococcus multilocularis	cysteine protease	0.0628	0.4845	0.3649
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0338	0.1883	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0628	0.4845	0.4606
Onchocerca volvulus		0.0628	0.4845	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.043	0.2826	0.2493
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0628	0.4845	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Giardia lamblia	Cathepsin B precursor	0.0447	0.2999	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Leishmania major	cathepsin L-like protease	0.0628	0.4845	1
Echinococcus multilocularis	cysteine protease	0.0628	0.4845	0.3649
Entamoeba histolytica	cysteine proteinase, putative	0.0628	0.4845	1
Schistosoma mansoni	cathepsin F (C01 family)	0.043	0.2826	0.2826
Leishmania major	cathepsin L-like protease	0.0628	0.4845	1
Entamoeba histolytica	cysteine protease, putative	0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.043	0.2826	0.2493
Brugia malayi	cathepsin L-like precursor	0.043	0.2826	0.2493
Trypanosoma cruzi	cysteine peptidase, putative	0.0628	0.4845	0.4606
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0628	0.4845	1
Brugia malayi	Cathepsin L-like precursor	0.0628	0.4845	0.4606
Plasmodium vivax	vivapain-2	0.0628	0.4845	1
Leishmania major	cathepsin L-like protease	0.0628	0.4845	1
Onchocerca volvulus		0.0628	0.4845	1
Brugia malayi	Cathepsin L-like precursor	0.0628	0.4845	0.4606
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0338	0.1883	0.1883
Plasmodium vivax	vivapain-2	0.0628	0.4845	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0628	0.4845	0.4606
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0628	0.4845	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0628	0.4845	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0628	0.4845	0.3649
Echinococcus multilocularis	cathepsin L cysteine protease	0.0628	0.4845	0.3649
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0628	0.4845	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0628	0.4845	0.4845
Loa Loa (eye worm)	hypothetical protein	0.043	0.2826	0.2493
Leishmania major	cathepsin L-like protease	0.0628	0.4845	1
Leishmania major	cathepsin L-like protease	0.0628	0.4845	1
Leishmania major	cysteine peptidase A (CPA)	0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0447	0.2999	0.2675
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0628	0.4845	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Brugia malayi	Papain family cysteine protease containing protein	0.0338	0.1883	0.1507
Brugia malayi	Cathepsin L-like precursor	0.043	0.2826	0.2493
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Loa Loa (eye worm)	cathepsin B	0.0447	0.2999	0.2675
Onchocerca volvulus		0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0628	0.4845	1
Loa Loa (eye worm)	ctsf protein	0.0628	0.4845	0.4606
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.043	0.2826	0.3182
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1131	1	1
Plasmodium vivax	vivapain-1	0.0338	0.1883	0.3273
Loa Loa (eye worm)	cysteine protease	0.0628	0.4845	0.4606
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0628	0.4845	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1131	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0338	0.1883	0.1507
Echinococcus multilocularis	cathepsin b	0.1131	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0628	0.4845	0.4606
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1131	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0628	0.4845	0.4606
Trypanosoma cruzi	cysteine proteinase, putative	0.0338	0.1883	0.1507
Onchocerca volvulus		0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0447	0.2999	0.2999
Onchocerca volvulus		0.0628	0.4845	1
Giardia lamblia	Cathepsin B precursor	0.0447	0.2999	0.5
Leishmania major	cathepsin L-like protease	0.0628	0.4845	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0628	0.4845	0.3649
Trypanosoma cruzi	cysteine peptidase, putative	0.0628	0.4845	0.4606
Onchocerca volvulus	Cathepsin L homolog	0.0628	0.4845	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0628	0.4845	1
Brugia malayi	Cathepsin L-like precursor	0.0628	0.4845	0.4606
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Toxoplasma gondii	cathepsin CPL	0.0628	0.4845	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0628	0.4845	0.4606
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1131	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Brugia malayi	Cathepsin L-like precursor	0.043	0.2826	0.2493
Onchocerca volvulus	Cathepsin F homolog	0.0628	0.4845	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Brugia malayi	Angiotensin-converting enzyme family protein	0.0749	0.6084	0.5903
Giardia lamblia	Cathepsin B precursor	0.0447	0.2999	0.5
Leishmania major	cathepsin L-like protease	0.0628	0.4845	1
Plasmodium vivax	vivapain-3	0.0338	0.1883	0.3273
Trypanosoma cruzi	cysteine peptidase, putative	0.0628	0.4845	0.4606
Entamoeba histolytica	cysteine proteinase, putative	0.043	0.2826	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0628	0.4845	0.4606
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Trypanosoma cruzi	cysteine protease, putative	0.0338	0.1883	0.1507
Trypanosoma cruzi	cysteine proteinase, putative	0.0338	0.1883	0.1507
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0447	0.2999	0.3767
Echinococcus multilocularis	cathepsin L cysteine protease	0.0628	0.4845	0.3649
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0447	0.2999	0.3767
Onchocerca volvulus		0.0628	0.4845	1
Loa Loa (eye worm)	hypothetical protein	0.043	0.2826	0.2493
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0628	0.4845	0.3649
Echinococcus granulosus	cathepsin l1	0.043	0.2826	0.1161
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0749	0.6084	0.5903
Loa Loa (eye worm)	fibroinase	0.0628	0.4845	0.4606
Plasmodium vivax	unspecified product	0.0338	0.1883	0.3273
Echinococcus granulosus	cathepsin l1	0.0628	0.4845	0.3649
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0628	0.4845	1
Schistosoma mansoni	cathepsin s	0.0197	0.0443	0.0443
Echinococcus granulosus	cathepsin b	0.1131	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0628	0.4845	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0628	0.4845	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0628	0.4845	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0628	0.4845	0.4845
Onchocerca volvulus		0.0628	0.4845	1
Leishmania major	cathepsin L-like protease	0.0628	0.4845	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0628	0.4845	0.4606
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0628	0.4845	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.5 nM	In vitro inhibitory activity against Angiotensin I converting enzyme	ChEMBL.	2999394
IC50 (binding)	= 8.5 nM	In vitro inhibitory activity against Angiotensin I converting enzyme	ChEMBL.	2999394

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

No external resources registered for this compound

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 57821