TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 635.123 | Formula: C31H40ClFN4O7
H donors: 5 H acceptors: 7 LogP: -1.5 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: N[C@H]([C@H](C[C@H](C(=O)Nc1ccc(cc1)F)C(C)C)O)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl.OC(=O)/C=C/C(=O)O
InChi: 1S/C27H36ClFN4O3.C4H4O4/c1-17(2)20(26(36)31-19-11-9-18(29)10-12-19)13-24(34)22(30)14-32-15-25(35)33(16-27(32,3)4)23-8-6-5-7-21(23)28;5-3(6)1-2-4(7)8/h5-12,17,20,22,24,34H,13-16,30H2,1-4H3,(H,31,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,22-,24-;/m0./s1
InChiKey: AZXVXQJMYXCWOU-YGQSSHESSA-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
Macaca fascicularis	Renin	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium falciparum	plasmepsin IV	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 falciparum	plasmepsin II	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
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
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
Theileria parva	cathepsin E, 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
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	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
Neospora caninum	Renin, related	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 vivax	plasmepsin IV, 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
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin VI	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 falciparum	plasmepsin I	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
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	plasmepsin	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
Loa Loa (eye worm)	aspartic protease BmAsp-2	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 protease ASP1	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 berghei	plasmepsin IV	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 knowlesi	aspartyl protease, 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
Schistosoma japonicum	Cathepsin D precursor, putative	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 yoelii	Eukaryotic aspartyl protease, putative	Renin	406 aa	355 aa	25.9 %
Onchocerca volvulus	Sphingomyelin phosphodiesterase 1 homolog	Renin	406 aa	398 aa	36.2 %
Plasmodium berghei	plasmepsin X	Renin	406 aa	355 aa	25.6 %
Candida albicans	secretory aspartyl proteinase SAP4p	Renin	406 aa	344 aa	25.6 %
Babesia bovis	aspartyl protease, putative	Renin	406 aa	338 aa	25.4 %
Candida albicans	secretory aspartyl proteinase SAP4p	Renin	406 aa	344 aa	25.6 %
Onchocerca volvulus		Renin	406 aa	391 aa	27.1 %
Candida albicans	secretory aspartyl proteinase SAP5p	Renin	406 aa	347 aa	24.5 %
Plasmodium vivax	aspartyl protease, putative	Renin	406 aa	348 aa	27.0 %
Drosophila melanogaster	CG31926 gene product from transcript CG31926-RB	Renin	406 aa	338 aa	32.8 %
Candida albicans	secretory aspartyl proteinase SAP6p	Renin	406 aa	355 aa	26.2 %
Candida albicans	secretory aspartyl proteinase SAP10p, related to SAP9p	Renin	406 aa	352 aa	20.7 %
Plasmodium falciparum	plasmepsin III	Renin	406 aa	346 aa	29.8 %
Cryptosporidium parvum	secreted pepsinogen like aspartyl protease having a signal peptide	Renin	406 aa	382 aa	22.0 %
Schistosoma japonicum	Lysosomal aspartic protease precursor, putative	Renin	406 aa	326 aa	33.1 %
Plasmodium berghei	plasmepsin VII	Renin	406 aa	367 aa	26.2 %
Cryptosporidium parvum	AT hook motif protein, putative	Renin	406 aa	399 aa	21.3 %
Plasmodium falciparum	plasmepsin X	renin	406 aa	352 aa	26.4 %
Plasmodium vivax	aspartyl protease, putative	Renin	406 aa	370 aa	25.1 %
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 %
Neospora caninum	hypothetical protein	Renin	406 aa	359 aa	31.8 %
Toxoplasma gondii	aspartyl protease	Renin	406 aa	423 aa	29.1 %
Toxoplasma gondii	aspartyl protease ASP3	Renin	406 aa	354 aa	32.2 %
Dictyostelium discoideum	hypothetical protein	Renin	406 aa	396 aa	21.7 %
Loa Loa (eye worm)	aspartic protease BmAsp-1	Renin	406 aa	406 aa	27.3 %
Neospora caninum	Cathepsin D enzyme (EC 3.4.23.5), related	Renin	406 aa	415 aa	29.4 %
Candida albicans	secretory aspartyl proteinase SAP7p	Renin	406 aa	373 aa	24.4 %
Plasmodium knowlesi	aspartyl protease, putative	Renin	406 aa	371 aa	26.1 %
Plasmodium knowlesi	eukaryotic aspartyl protease, putative	Renin	406 aa	353 aa	27.5 %
Candida albicans	secretory aspartyl proteinase SAP7p	Renin	406 aa	373 aa	24.4 %
Candida albicans	secretory aspartyl proteinase SAP6p	Renin	406 aa	355 aa	26.2 %
Babesia bovis	aspartyl protease, putative	Renin	406 aa	327 aa	26.6 %
Candida albicans	secretory aspartyl proteinase SAP5p	Renin	406 aa	347 aa	24.5 %
Plasmodium falciparum	plasmepsin VII	Renin	406 aa	374 aa	25.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.1622	0.9103	0.9822
Loa Loa (eye worm)	TK protein kinase	0.0371	0.1688	0.1821
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0113	0.0156	0.0169
Loa Loa (eye worm)	TK protein kinase	0.0428	0.2027	0.2187
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.1622	0.9103	0.9706
Echinococcus granulosus	NCK adaptor protein	0.0113	0.0156	0.0156
Schistosoma mansoni	adapter molecule crk	0.0113	0.0156	0.0169
Brugia malayi	Tyrosine-protein kinase abl-1	0.0551	0.2757	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0118	0.0186	0.0186
Schistosoma mansoni	growth factor receptor-bound protein	0.0113	0.0156	0.0169
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0484	0.2357	0.2543
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1649	0.9268	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0428	0.2027	0.2187
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0399	0.1852	0.1999
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0156	0.0169
Giardia lamblia	Hypothetical protein	0.0973	0.526	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0484	0.2357	0.2357
Plasmodium falciparum	plasmepsin II	0.0118	0.0186	0.5
Mycobacterium ulcerans	hypothetical protein	0.0973	0.526	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0484	0.2357	0.2543
Echinococcus granulosus	tyrosine kinase	0.0428	0.2027	0.2027
Echinococcus granulosus	tyrosine protein kinase HCK	0.0371	0.1688	0.1688
Schistosoma mansoni	tyrosine kinase	0.0484	0.2357	0.2543
Brugia malayi	protein-tyrosine kinase	0.0428	0.2027	0.7351
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0428	0.2027	0.2187
Plasmodium falciparum	plasmepsin I	0.0118	0.0186	0.5
Onchocerca volvulus		0.1649	0.9268	1
Echinococcus granulosus	c src tyrosine kinase	0.0142	0.0331	0.0331
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0142	0.0331	0.0331
Loa Loa (eye worm)	TK/ABL protein kinase	0.0979	0.5295	0.5713
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0484	0.2357	0.2357
Schistosoma mansoni	nck2/grb4	0.0113	0.0156	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0371	0.1686	0.1819
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1649	0.9268	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0484	0.2357	0.2543
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0118	0.0186	0.0201
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0484	0.2357	0.2543
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0186	0.0201
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0979	0.5295	0.5295
Schistosoma mansoni	tyrosine kinase	0.0484	0.2357	0.2543
Loa Loa (eye worm)	SRC-1	0.0484	0.2357	0.2543
Plasmodium falciparum	plasmepsin IV	0.0118	0.0186	0.5
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0118	0.0186	0.5
Loa Loa (eye worm)	hypothetical protein	0.0946	0.5095	0.5497
Echinococcus granulosus	growth factor receptor bound protein 2	0.0113	0.0156	0.0156
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0113	0.0156	0.0169
Schistosoma mansoni	tyrosine kinase	0.0142	0.0331	0.0357
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0484	0.2357	0.2357
Schistosoma mansoni	growth factor receptor-bound protein	0.0113	0.0156	0.0169
Echinococcus multilocularis	NCK adaptor protein	0.0113	0.0156	0.0169
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0484	0.2357	0.2357
Plasmodium vivax	plasmepsin IV, putative	0.0118	0.0186	0.5
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0118	0.0186	0.0201
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0484	0.2357	0.2357
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0484	0.2357	0.2543
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0371	0.1688	0.1821
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0142	0.0331	0.0357
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.1649	0.9268	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0142	0.0331	0.0357
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0113	0.0156	0.0169
Brugia malayi	Variant SH3 domain containing protein	0.0113	0.0156	0.0566
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0399	0.1852	0.1852
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0484	0.2357	0.2543
Schistosoma mansoni	cathepsin D (A01 family)	0.0348	0.155	0.1672
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0973	0.526	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0484	0.2357	0.2357
Entamoeba histolytica	protein kinase, putative	0.0371	0.1688	0.3209
Schistosoma mansoni	tyrosine kinase	0.0142	0.0331	0.0357
Brugia malayi	Sex muscle abnormal protein 5	0.0113	0.0156	0.0566
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0484	0.2355	0.2541
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.1622	0.9103	0.9706
Schistosoma mansoni	tyrosine kinase	0.0922	0.4956	0.5347
Echinococcus granulosus	6 phosphofructo 2 kinase:fructose 2	0.1649	0.9268	0.9268
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0118	0.0186	0.0201
Echinococcus granulosus	tyrosine protein kinase Blk	0.0428	0.2027	0.2027
Loa Loa (eye worm)	hypothetical protein	0.1649	0.9268	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0348	0.155	0.1672
Schistosoma mansoni	6-phosphofructokinase	0.1649	0.9268	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0484	0.2357	0.2543
Echinococcus multilocularis	c src tyrosine kinase	0.0142	0.0331	0.0357
Toxoplasma gondii	aspartyl protease ASP1	0.0118	0.0186	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0484	0.2355	0.8542
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0973	0.526	1
Brugia malayi	SRC-1	0.0484	0.2357	0.8549
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0484	0.2357	0.2543
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0484	0.2357	0.2543
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0113	0.0156	0.0169
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1649	0.9268	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0979	0.5295	0.5713
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0428	0.2027	0.2027
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0484	0.2357	0.2357
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1649	0.9268	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0428	0.2027	0.2187
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.1622	0.9103	0.9706
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0118	0.0186	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0484	0.2357	0.2357
Giardia lamblia	Hypothetical protein	0.0973	0.526	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1622	0.9103	0.9706
Plasmodium vivax	aspartyl proteinase, putative	0.0118	0.0186	0.5
Plasmodium falciparum	plasmepsin VI	0.0118	0.0186	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0113	0.0156	0.0566

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.4 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)	= 7.2 nM	Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA	ChEMBL.	23598247
Ratio IC50 (binding)	= 1.2	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: CHEMBL2387551

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 1777524