TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 583.117 | Formula: C28H43ClN4O7
H donors: 5 H acceptors: 7 LogP: -2.22 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O[C@H]([C@H](CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)N)C[C@H](C(=O)NCC(C)(C)C)C.OC(=O)/C=C/C(=O)O
InChi: 1S/C24H39ClN4O3.C4H4O4/c1-16(22(32)27-14-23(2,3)4)11-20(30)18(26)12-28-13-21(31)29(15-24(28,5)6)19-10-8-7-9-17(19)25;5-3(6)1-2-4(7)8/h7-10,16,18,20,30H,11-15,26H2,1-6H3,(H,27,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,18+,20+;/m1./s1
InChiKey: PRANMCJACNSRIR-FFXVAJBUSA-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
Macaca fascicularis	Renin	Starlite/ChEMBL	References
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	subfamily A1A unassigned peptidase (A01 family)	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
Plasmodium knowlesi	aspartyl protease, putative	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
Schistosoma mansoni	cathepsin D (A01 family)	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
Plasmodium falciparum	plasmepsin I	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 berghei	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin IV	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 yoelii	plasmepsin	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
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	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 vivax	plasmepsin IV, putative	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 VI	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
Babesia bovis	eukaryotic aspartyl protease family protein	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
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	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
Plasmodium knowlesi	plasmepsin IV, 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
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	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
Neospora caninum	Renin, related	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
Loa Loa (eye worm)	hypothetical protein	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 falciparum	plasmepsin II	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	Pepsinogen A1, related	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
Drosophila melanogaster	CG31926 gene product from transcript CG31926-RB	Renin	406 aa	338 aa	32.8 %
Plasmodium knowlesi	aspartyl protease, putative	Renin	406 aa	371 aa	26.1 %
Dictyostelium discoideum	hypothetical protein	Renin	406 aa	396 aa	21.7 %
Plasmodium falciparum	plasmepsin X	renin	406 aa	352 aa	26.4 %
Plasmodium falciparum	plasmepsin III	Renin	406 aa	346 aa	29.8 %
Neospora caninum	Cathepsin D enzyme (EC 3.4.23.5), related	Renin	406 aa	415 aa	29.4 %
Schistosoma japonicum	Lysosomal aspartic protease precursor, putative	Renin	406 aa	326 aa	33.1 %
Babesia bovis	aspartyl protease, putative	Renin	406 aa	338 aa	25.4 %
Loa Loa (eye worm)	aspartic protease BmAsp-1	Renin	406 aa	406 aa	27.3 %
Cryptosporidium parvum	secreted pepsinogen like aspartyl protease having a signal peptide	Renin	406 aa	382 aa	22.0 %
Babesia bovis	aspartyl protease, putative	Renin	406 aa	327 aa	26.6 %
Plasmodium yoelii	Eukaryotic aspartyl protease, putative	Renin	406 aa	355 aa	25.9 %
Onchocerca volvulus		Renin	406 aa	391 aa	27.1 %
Plasmodium falciparum	plasmepsin X	Renin	406 aa	352 aa	26.7 %
Candida albicans	secretory aspartyl proteinase SAP10p, related to SAP9p	Renin	406 aa	352 aa	20.7 %
Candida albicans	secretory aspartyl proteinase SAP5p	Renin	406 aa	347 aa	24.5 %
Candida albicans	secretory aspartyl proteinase SAP4p	Renin	406 aa	344 aa	25.6 %
Candida albicans	secretory aspartyl proteinase SAP10p, related to SAP9p	Renin	406 aa	352 aa	20.7 %
Toxoplasma gondii	aspartyl protease	Renin	406 aa	423 aa	29.1 %
Candida albicans	secretory aspartyl proteinase SAP6p	Renin	406 aa	355 aa	26.2 %
Plasmodium knowlesi	eukaryotic aspartyl protease, putative	Renin	406 aa	353 aa	27.5 %
Plasmodium berghei	plasmepsin X	Renin	406 aa	355 aa	25.6 %
Candida albicans	secretory aspartyl proteinase SAP5p	Renin	406 aa	347 aa	24.5 %
Toxoplasma gondii	aspartyl protease ASP3	Renin	406 aa	354 aa	32.2 %
Plasmodium berghei	plasmepsin VII	Renin	406 aa	367 aa	26.2 %
Plasmodium vivax	aspartyl protease, putative	Renin	406 aa	370 aa	25.1 %
Plasmodium vivax	aspartyl protease, putative	Renin	406 aa	348 aa	27.0 %
Candida albicans	secretory aspartyl proteinase SAP4p	Renin	406 aa	344 aa	25.6 %
Candida albicans	secretory aspartyl proteinase SAP7p	Renin	406 aa	373 aa	24.4 %
Neospora caninum	hypothetical protein	Renin	406 aa	359 aa	31.8 %
Candida albicans	secretory aspartyl proteinase SAP6p	Renin	406 aa	355 aa	26.2 %
Cryptosporidium parvum	AT hook motif protein, putative	Renin	406 aa	399 aa	21.3 %
Plasmodium falciparum	plasmepsin VII	Renin	406 aa	374 aa	25.7 %
Onchocerca volvulus	Sphingomyelin phosphodiesterase 1 homolog	Renin	406 aa	398 aa	36.2 %
Candida albicans	secretory aspartyl proteinase SAP7p	Renin	406 aa	373 aa	24.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.058	0.1324	0.1324
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.058	0.1324	0.1324
Toxoplasma gondii	hypothetical protein	0.0287	0.0434	0.5
Echinococcus granulosus	carboxylesterase 5A	0.3433	1	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.058	0.1324	0.1324
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0328	0.0557	0.5
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0328	0.0557	0.0557
Echinococcus granulosus	acetylcholinesterase	0.3433	1	1
Echinococcus granulosus	neuroligin	0.058	0.1324	0.1324
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.058	0.1324	0.1324
Loa Loa (eye worm)	hypothetical protein	0.058	0.1324	0.1324
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0328	0.0557	0.4205
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0328	0.0557	0.4205
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.3433	1	1
Loa Loa (eye worm)	hypothetical protein	0.058	0.1324	0.1324
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Echinococcus multilocularis	carboxylesterase 5A	0.3433	1	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Schistosoma mansoni	gliotactin	0.058	0.1324	0.1324
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Loa Loa (eye worm)	hypothetical protein	0.058	0.1324	0.1324
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0328	0.0557	0.4205
Onchocerca volvulus		0.058	0.1324	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.058	0.1324	0.1324
Echinococcus granulosus	para nitrobenzyl esterase	0.058	0.1324	0.1324
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0328	0.0557	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0328	0.0557	0.4205
Loa Loa (eye worm)	hypothetical protein	0.058	0.1324	0.1324
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0223	0.0239	0.1806
Echinococcus multilocularis	para nitrobenzyl esterase	0.058	0.1324	0.1324
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0328	0.0557	0.4205
Brugia malayi	Carboxylesterase family protein	0.058	0.1324	0.1324
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.058	0.1324	0.1324
Loa Loa (eye worm)	hypothetical protein	0.3433	1	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0328	0.0557	0.4205
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.058	0.1324	0.1324
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0328	0.0557	0.4205
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Onchocerca volvulus		0.058	0.1324	0.5
Loa Loa (eye worm)	hypothetical protein	0.058	0.1324	0.1324
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Schistosoma mansoni	neuroligin 3 (S09 family)	0.058	0.1324	0.1324
Brugia malayi	Carboxylesterase family protein	0.058	0.1324	0.1324
Schistosoma mansoni	cathepsin D (A01 family)	0.0348	0.0618	0.0618
Trichomonas vaginalis	conserved hypothetical protein	0.0328	0.0557	0.4205
Echinococcus multilocularis	acetylcholinesterase	0.3433	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.058	0.1324	1
Trichomonas vaginalis	conserved hypothetical protein	0.0287	0.0434	0.328
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.058	0.1324	0.5
Brugia malayi	Carboxylesterase family protein	0.058	0.1324	0.1324
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0328	0.0557	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0328	0.0557	0.0557
Schistosoma mansoni	BC026374 protein (S09 family)	0.058	0.1324	0.1324
Brugia malayi	Carboxylesterase family protein	0.058	0.1324	0.1324
Onchocerca volvulus		0.058	0.1324	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0287	0.0434	0.328
Echinococcus multilocularis	acetylcholinesterase	0.3433	1	1
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0223	0.0239	0.1806
Loa Loa (eye worm)	acetylcholinesterase 1	0.3433	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0287	0.0434	0.328
Loa Loa (eye worm)	hypothetical protein	0.3433	1	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0328	0.0557	0.0557
Mycobacterium ulcerans	carboxylesterase, LipT	0.058	0.1324	0.5
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0328	0.0557	1
Loa Loa (eye worm)	carboxylesterase	0.3433	1	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0328	0.0557	0.4205
Echinococcus multilocularis	neuroligin	0.058	0.1324	0.1324
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0328	0.0557	0.4205
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.058	0.1324	0.5
Onchocerca volvulus		0.058	0.1324	0.5
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0328	0.0557	0.4205
Schistosoma mansoni	acetylcholinesterase	0.058	0.1324	0.1324
Brugia malayi	Carboxylesterase family protein	0.3433	1	1
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Mycobacterium tuberculosis	Carboxylesterase LipT	0.058	0.1324	0.5
Loa Loa (eye worm)	carboxylesterase	0.058	0.1324	0.1324
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Loa Loa (eye worm)	hypothetical protein	0.058	0.1324	0.1324
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0328	0.0557	0.5
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0328	0.0557	0.4205
Schistosoma mansoni	cathepsin D (A01 family)	0.0348	0.0618	0.0618
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0328	0.0557	0.4205
Echinococcus granulosus	acetylcholinesterase	0.3433	1	1
Brugia malayi	hypothetical protein	0.058	0.1324	0.1324
Loa Loa (eye worm)	carboxylesterase	0.058	0.1324	0.1324
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.058	0.1324	1
Onchocerca volvulus		0.058	0.1324	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.058	0.1324	0.1324

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 nM	Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys (DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay	ChEMBL.	23598247
IC50 (binding)	= 2.1 nM	Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA	ChEMBL.	23598247
Ratio IC50 (binding)	= 0.5	Ratio of fumaric acid IC50 to compound IC50 for renin in cynomolgus monkey plasma	ChEMBL.	23598247

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: CHEMBL2387448

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 1776589