TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 661.852 | Formula: C33H51N5O7S
H donors: 5 H acceptors: 7 LogP: 4.1 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@H]([C@@H](CS(=O)(=O)C1CCCCC1)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
InChi: 1S/C33H51N5O7S/c1-22(2)16-26(29(39)20-46(43,44)25-14-10-7-11-15-25)36-31(41)28(18-24-19-34-21-35-24)37-30(40)27(17-23-12-8-6-9-13-23)38-32(42)45-33(3,4)5/h6,8-9,12-13,19,21-22,25-29,39H,7,10-11,14-18,20H2,1-5H3,(H,34,35)(H,36,41)(H,37,40)(H,38,42)/t26-,27+,28+,29-/m1/s1
InChiKey: NRXQAECBMWPEJK-GIFPIDKJSA-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	renin	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl protease ASP1	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin I	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	cathepsin E, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Pepsinogen A1, related	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	aspartyl protease, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium hominis	aspartyl protease precursor	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	aspartic protease BmAsp-2	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	Cathepsin D precursor, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	aspartyl proteinase, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Renin, related	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin II	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	pepsinogen, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Babesia bovis	eukaryotic aspartyl protease family protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	plasmepsin	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin X	renin	406 aa	352 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cathepsin L cysteine protease	0.016	0.7321	0.7236
Leishmania major	cysteine peptidase A (CPA)	0.016	0.7321	1
Onchocerca volvulus		0.016	0.7321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.016	0.7321	1
Onchocerca volvulus		0.016	0.7321	1
Brugia malayi	Cathepsin L-like precursor	0.016	0.7321	0.7236
Brugia malayi	Cathepsin L-like precursor	0.0109	0.2537	0.2302
Leishmania major	cathepsin L-like protease	0.016	0.7321	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2537	0.2537
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0189	1	1
Leishmania major	cathepsin L-like protease	0.016	0.7321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Echinococcus multilocularis	cathepsin b	0.0189	1	1
Loa Loa (eye worm)	cysteine protease	0.016	0.7321	0.7321
Giardia lamblia	Cathepsin B precursor	0.0082	0	0.5
Loa Loa (eye worm)	ctsf protein	0.016	0.7321	0.7321
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.016	0.7321	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0109	0.2537	0.2537
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0189	1	1
Toxoplasma gondii	cathepsin CPL	0.016	0.7321	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.016	0.7321	0.7321
Loa Loa (eye worm)	hypothetical protein	0.0189	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0189	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.0305	0.0417
Loa Loa (eye worm)	fibroinase	0.016	0.7321	0.7321
Onchocerca volvulus		0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.016	0.7321	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0109	0.2537	0.2302
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.8591	0.8591
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Brugia malayi	Cathepsin L-like precursor	0.0109	0.2537	0.2302
Echinococcus granulosus	cathepsin L cysteine proteinase	0.016	0.7321	0.7236
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.0305	0.0417
Plasmodium vivax	vivapain-2	0.016	0.7321	1
Leishmania major	cathepsin L-like protease	0.016	0.7321	1
Trypanosoma cruzi	cysteine peptidase, putative	0.016	0.7321	0.7321
Brugia malayi	Cathepsin L-like precursor	0.016	0.7321	0.7236
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.016	0.7321	0.7321
Echinococcus granulosus	cathepsin l1	0.016	0.7321	0.7236
Onchocerca volvulus	Cathepsin F homolog	0.016	0.7321	1
Echinococcus granulosus	cathepsin b	0.0189	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.016	0.7321	1
Echinococcus multilocularis	cysteine protease	0.016	0.7321	0.7236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Leishmania major	cathepsin L-like protease	0.016	0.7321	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.8591	0.8591
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.016	0.7321	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2537	0.2537
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.016	0.7321	0.7236
Leishmania major	cathepsin L-like protease	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.2537	0.3466
Trypanosoma cruzi	cruzipain precursor, putative	0.016	0.7321	0.7321
Giardia lamblia	Cathepsin B precursor	0.0082	0	0.5
Echinococcus granulosus	cathepsin l1	0.0109	0.2537	0.2302
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Brugia malayi	Cathepsin L-like precursor	0.016	0.7321	0.7236
Entamoeba histolytica	cysteine proteinase, putative	0.0109	0.2537	0.3182
Trypanosoma cruzi	cysteine proteinase, putative	0.0085	0.0305	0.0305
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.7321	0.7321
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0085	0.0305	0.0305
Schistosoma mansoni	cathepsin F (C01 family)	0.016	0.7321	0.7321
Onchocerca volvulus	Cathepsin L homolog	0.016	0.7321	1
Echinococcus multilocularis	cysteine protease	0.016	0.7321	0.7236
Entamoeba histolytica	cysteine proteinase, putative	0.016	0.7321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Leishmania major	cathepsin L-like protease	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0109	0.2537	0.2537
Echinococcus granulosus	cathepsin l cysteine peptidase	0.016	0.7321	0.7236
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0189	1	1
Brugia malayi	Cathepsin L-like precursor	0.016	0.7321	0.7236
Echinococcus multilocularis	cathepsin b	0.0189	1	1
Leishmania major	cathepsin L-like protease	0.016	0.7321	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0085	0.0305	0.0305
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0085	0.0305	0.0305
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.016	0.7321	0.7236
Entamoeba histolytica	cysteine proteinase, putative	0.016	0.7321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Onchocerca volvulus		0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.2537	0.3466
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0189	1	1
Echinococcus granulosus	cathepsin b	0.0189	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.016	0.7321	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0085	0.0305	0.0305
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.016	0.7321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.0305	0.0417
Giardia lamblia	Cathepsin B precursor	0.0082	0	0.5
Brugia malayi	cathepsin L-like precursor	0.0109	0.2537	0.2302
Onchocerca volvulus		0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2537	0.2537
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Trypanosoma cruzi	cysteine peptidase, putative	0.016	0.7321	0.7321
Brugia malayi	Cathepsin L-like precursor	0.016	0.7321	0.7236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.016	0.7321	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0085	0.0305	0.0305
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0085	0.0305	0.0305
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.016	0.7321	1
Leishmania major	cathepsin L-like protease	0.016	0.7321	1
Entamoeba histolytica	cysteine protease, putative	0.016	0.7321	1
Trypanosoma cruzi	cysteine peptidase, putative	0.016	0.7321	0.7321
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.0305	0.0417
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.7321	1
Schistosoma mansoni	cathepsin F (C01 family)	0.016	0.7321	0.7321
Onchocerca volvulus		0.016	0.7321	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.016	0.7321	0.7236
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.016	0.7321	1
Brugia malayi	Papain family cysteine protease containing protein	0.016	0.7321	0.7236
Brugia malayi	Cathepsin L-like precursor	0.016	0.7321	0.7236
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.016	0.7321	1
Onchocerca volvulus	Cathepsin L homolog	0.016	0.7321	1
Onchocerca volvulus		0.016	0.7321	1
Plasmodium vivax	vivapain-2	0.016	0.7321	1
Trypanosoma cruzi	cysteine peptidase, putative	0.016	0.7321	0.7321
Trypanosoma cruzi	cysteine protease, putative	0.0085	0.0305	0.0305

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.09 uM	Inhibition of human renal renin at the pH optimum 6.0.	ChEMBL.	3305946
Inhibition (binding)	= 51 %	The compound was tested for inhibition of human renal renin at the concentration of 10e-7 M	ChEMBL.	3305946
Inhibition (binding)	= 92 %	The compound was tested for inhibition of human renal renin at the concentration of 10e-6 M	ChEMBL.	3305946

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: CHEMBL3144147

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 1846916