TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 600.746 | Formula: C32H48N4O7
H donors: 5 H acceptors: 6 LogP: 3.67 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O=C1NCCCC(=O)[C@@H]([C@@H](NC(=O)[C@H](CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O
InChi: 1S/C32H48N4O7/c1-32(2,3)43-31(42)36-25(20-22-13-8-5-9-14-22)30(41)34-23-16-17-27(38)33-18-10-15-26(37)28(39)24(35-29(23)40)19-21-11-6-4-7-12-21/h5,8-9,13-14,21,23-25,28,39H,4,6-7,10-12,15-20H2,1-3H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)/t23-,24-,25-,28+/m0/s1
InChiKey: DYNAXOPFOQSIRV-HQQJGFCBSA-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
Plasmodium falciparum	plasmepsin II	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 yoelii	hypothetical protein	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
Plasmodium knowlesi	plasmepsin IV, putative	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
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
Plasmodium berghei	plasmepsin VI	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
Neospora caninum	Renin, related	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 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 japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	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 falciparum	plasmepsin VI	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
Babesia bovis	eukaryotic aspartyl protease family protein	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
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	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
Plasmodium vivax	aspartyl proteinase, putative	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
Theileria parva	pepsinogen, putative	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
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	plasmepsin	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
Plasmodium berghei	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin I	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

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 granulosus	carbonic anhydrase II	0.0082	0.1424	1
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0026	0.0348	0.0533
Chlamydia trachomatis	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0323	0.6047	0.3627
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1277	0.6079
Echinococcus multilocularis	transfer RNA-Lys	0.0016	0.0161	0.0246
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0026	0.0348	0.0348
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0113	0.0297
Mycobacterium ulcerans	3-phosphoshikimate 1-carboxyvinyltransferase	0.0528	1	1
Echinococcus multilocularis	carbonic anhydrase	0.0019	0.0205	0.0313
Plasmodium vivax	plasmepsin V, putative	0.0014	0.0113	0.1154
Brugia malayi	Pepsin A precursor	0.0014	0.0113	0.0538
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0348	0.6537	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0014	0.0113	0.0113
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.0979	0.2578
Brugia malayi	aspartic protease BmAsp-1, identical	0.0014	0.0113	0.0538
Plasmodium falciparum	plasmepsin VI	0.0059	0.0979	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0323	0.6047	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0113	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0205	0.0975
Trypanosoma brucei	carbonic anhydrase-like protein	0.0082	0.1424	1
Brugia malayi	aspartic protease BmAsp-2, identical	0.0014	0.0113	0.0538
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0019	0.0205	0.0975
Loa Loa (eye worm)	glutaminase 2	0.0117	0.2101	1
Toxoplasma gondii	hypothetical protein	0.0019	0.0205	0.0205
Plasmodium vivax	aspartyl proteinase, putative	0.0014	0.0113	0.1154
Schistosoma mansoni	carbonic anhydrase-related	0.0019	0.0205	0.0539
Brugia malayi	bHLH-PAS transcription factor	0.0016	0.0161	0.0765
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0024	0.0314	0.1496
Loa Loa (eye worm)	aspartyl protease 6	0.0014	0.0113	0.0538
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0113	0.0297
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.3189	0.8398
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0026	0.0348	0.2446
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0979	0.466
Schistosoma mansoni	single-minded	0.0022	0.0272	0.0715
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0113	0.0297
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0019	0.0205	0.0975
Schistosoma mansoni	aryl hydrocarbon receptor	0.0022	0.0272	0.0715
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0026	0.0348	0.0348
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0113	0.1154
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0113	0.0297
Brugia malayi	PAS domain containing protein	0.0022	0.0272	0.1293
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0026	0.0348	0.2446
Mycobacterium ulcerans	glutaminase	0.0117	0.2101	0.2101
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0019	0.0205	0.0975
Toxoplasma gondii	aspartyl protease ASP3	0.0014	0.0113	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0113	0.0538
Onchocerca volvulus		0.0016	0.0161	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0019	0.0205	0.0975
Echinococcus multilocularis	carbonic anhydrase II	0.0082	0.1424	0.2178
Plasmodium falciparum	plasmepsin IV	0.0059	0.0979	1
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0113	0.1154
Plasmodium falciparum	plasmepsin X	0.0014	0.0113	0.1154
Echinococcus granulosus	carbonic anhydrase	0.0019	0.0205	0.1438
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.0979	0.6876
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0069	0.1166	0.5551
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0026	0.0348	0.1658
Brugia malayi	hypothetical protein	0.0014	0.0113	0.0538
Plasmodium falciparum	plasmepsin II	0.0059	0.0979	1
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.0979	0.0979
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.3189	0.8398
Echinococcus multilocularis	carbonic anhydrase	0.0019	0.0205	0.0313
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0082	0.1424	0.375
Schistosoma mansoni	carbonic anhydrase	0.0019	0.0205	0.0539
Mycobacterium ulcerans	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0323	0.6047	0.6047
Brugia malayi	glutaminase DH11.1	0.0117	0.2101	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0019	0.0205	0.0975
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0205	0.0975
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.0979	0.466
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0113	0.1154
Plasmodium falciparum	plasmepsin V	0.0014	0.0113	0.1154
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0205	0.0975
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.0979	0.1498
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0113	0.0297
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0082	0.1424	0.6778
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0082	0.1424	0.375
Echinococcus granulosus	carbonic anhydrase	0.0019	0.0205	0.1438
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0026	0.0348	0.0917
Brugia malayi	hypoxia-induced factor 1	0.0069	0.1166	0.5551
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.0979	0.466
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0528	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0082	0.1424	0.6778
Brugia malayi	hypothetical protein	0.0014	0.0113	0.0538
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0113	0.0297
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0082	0.1424	1
Mycobacterium tuberculosis	3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS)	0.0206	0.3798	1
Schistosoma mansoni	carbonic anhydrase-related	0.0019	0.0205	0.0539
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0113	0.0297
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0014	0.0113	0.0538
Loa Loa (eye worm)	carbonic anhydrase 3	0.0082	0.1424	0.6778
Treponema pallidum	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0323	0.6047	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0273	0.1299
Brugia malayi	hypothetical protein	0.0074	0.1277	0.6079
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.0979	0.0979
Plasmodium falciparum	plasmepsin VII	0.0014	0.0113	0.1154
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0014	0.0113	0.0538
Mycobacterium tuberculosis	3-dehydroquinate synthase AroB	0.0206	0.3798	1
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0273	0.1299
Schistosoma mansoni	glutaminase	0.0117	0.2101	0.5532
Leishmania major	carbonic anhydrase-like protein	0.0082	0.1424	1
Echinococcus granulosus	carbonic anhydrase	0.0019	0.0205	0.1438
Schistosoma mansoni	hypothetical protein	0.0019	0.0205	0.0539
Schistosoma mansoni	carbonic anhydrase-related	0.0019	0.0205	0.0539
Plasmodium falciparum	carbonic anhydrase	0.0019	0.0205	0.2092
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0008	0	0.5
Loa Loa (eye worm)	glutaminase	0.0117	0.2101	1
Echinococcus multilocularis	carbonic anhydrase	0.0019	0.0205	0.0313
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0082	0.1424	0.6778
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0082	0.1424	1
Plasmodium falciparum	plasmepsin I	0.0059	0.0979	1
Trichomonas vaginalis	glutaminase, putative	0.0117	0.2101	1
Schistosoma mansoni	3-dehydroquinate synthase	0.0206	0.3798	1
Mycobacterium ulcerans	3-dehydroquinate synthase	0.0206	0.3798	0.3798
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0008	0	0.5
Mycobacterium ulcerans	putative regulatory protein	0.0016	0.0161	0.0161
Mycobacterium leprae	probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS	0.0528	1	1
Plasmodium falciparum	plasmepsin IX	0.0014	0.0113	0.1154
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0019	0.0205	0.0975
Echinococcus granulosus	single minded 2	0.0016	0.0161	0.1129
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0026	0.0348	0.0917
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0113	0.0538
Plasmodium falciparum	plasmepsin VIII, putative	0.0014	0.0113	0.1154
Schistosoma mansoni	memapsin-2 (A01 family)	0.0014	0.0113	0.0297
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.0979	1
Toxoplasma gondii	aspartyl protease	0.0014	0.0113	0.0113
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.0979	1
Plasmodium falciparum	plasmepsin III	0.0014	0.0113	0.1154

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14 uM	The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.	ChEMBL.	1895289
IC50 (binding)	= 14 uM	The compound was evaluated in vitro for inhibition of human plasma renin at pH 7.4.	ChEMBL.	1895289

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 149235