TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 643.792 | Formula: C36H41N3O6S
H donors: 3 H acceptors: 5 LogP: 5.01 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)C(C(NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)NC(c1ccccc1)C)Cc1ccccc1)C(O)C
InChi: 1S/C36H41N3O6S/c1-24(27-14-10-7-11-15-27)37-35(41)29-21-30(23-31(22-29)39(3)46(5,43)44)36(42)38-33(20-26-12-8-6-9-13-26)34(25(2)40)28-16-18-32(45-4)19-17-28/h6-19,21-25,33-34,40H,20H2,1-5H3,(H,37,41)(H,38,42)
InChiKey: HUMBKHWZGADBTM-UHFFFAOYSA-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	beta-site APP-cleaving enzyme 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin V	beta-site APP-cleaving enzyme 2	518 aa	439 aa	21.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Protein kinase domain containing protein	0.0026	1	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.4249	0.4249
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.4249	0.4249
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Brugia malayi	aspartic protease BmAsp-1, identical	0.0021	0.4249	0.4249
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0026	1	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.4249	0.4249
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0026	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0026	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0026	1	1
Plasmodium falciparum	plasmepsin III	0.0021	0.4249	0.5
Plasmodium falciparum	plasmepsin V	0.0021	0.4249	0.5
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0026	1	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0026	1	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.4249	0.4249
Brugia malayi	hypothetical protein	0.0021	0.4249	0.4249
Plasmodium falciparum	plasmepsin I	0.0021	0.4249	0.5
Toxoplasma gondii	aspartyl protease	0.0021	0.4249	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0026	1	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0026	1	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0026	1	1
Brugia malayi	SH2 domain containing protein	0.0026	1	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0026	1	1
Schistosoma mansoni	tyrosine kinase	0.0026	1	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0021	0.4249	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0026	1	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0021	0.4249	0.4249
Plasmodium falciparum	plasmepsin VII	0.0021	0.4249	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0026	1	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.4249	0.4249
Brugia malayi	protein-tyrosine kinase	0.0026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.4249	0.4249
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0026	1	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.4249	0.4249
Onchocerca volvulus		0.0021	0.4249	0.4249
Plasmodium vivax	aspartyl protease, putative	0.0021	0.4249	0.5
Onchocerca volvulus		0.0026	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0026	1	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0026	1	1
Onchocerca volvulus		0.0026	1	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.4249	0.4249
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.4249	0.4249
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Brugia malayi	hypothetical protein	0.0021	0.4249	0.4249
Plasmodium falciparum	plasmepsin VIII, putative	0.0021	0.4249	0.5
Echinococcus granulosus	tyrosine protein kinase shark	0.0026	1	1
Plasmodium falciparum	plasmepsin IX	0.0021	0.4249	0.5
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0021	0.4249	0.4249
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.4249	0.4249
Plasmodium vivax	plasmepsin V, putative	0.0021	0.4249	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.4249	0.4249
Schistosoma mansoni	tyrosine kinase	0.0026	1	1
Plasmodium falciparum	plasmepsin VI	0.0021	0.4249	0.5
Echinococcus granulosus	tyrosine kinase	0.0026	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0026	1	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0021	0.4249	0.4249
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0021	0.4249	0.5
Schistosoma mansoni	tyrosine kinase	0.0026	1	1
Plasmodium falciparum	plasmepsin II	0.0021	0.4249	0.5
Toxoplasma gondii	aspartyl protease ASP1	0.0021	0.4249	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0026	1	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0021	0.4249	0.4249
Plasmodium falciparum	plasmepsin IV	0.0021	0.4249	0.5
Brugia malayi	hypothetical protein	0.0026	1	1
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0021	0.4249	0.5
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0026	1	1
Onchocerca volvulus		0.0021	0.4249	0.4249
Loa Loa (eye worm)	TK/ABL protein kinase	0.0026	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0026	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.4249	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0026	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0026	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0026	1	1
Onchocerca volvulus		0.0026	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0026	1	1
Brugia malayi	Pepsin A precursor	0.0021	0.4249	0.4249
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Toxoplasma gondii	aspartyl protease ASP3	0.0021	0.4249	0.5
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0026	1	1
Onchocerca volvulus		0.0026	1	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0026	1	1
Brugia malayi	SH2 domain containing protein	0.0026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	1	1
Schistosoma mansoni	tyrosine kinase	0.0026	1	1
Schistosoma mansoni	tyrosine kinase	0.0026	1	1
Loa Loa (eye worm)	SRC-1	0.0026	1	1
Plasmodium vivax	aspartyl protease, putative	0.0021	0.4249	0.5
Plasmodium falciparum	plasmepsin X	0.0021	0.4249	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.4249	0.4249
Onchocerca volvulus		0.0026	1	1
Schistosoma mansoni	tyrosine kinase	0.0026	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0026	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Echinococcus multilocularis	tyrosine kinase	0.0026	1	1
Brugia malayi	Protein kinase domain containing protein	0.0026	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0026	1	1
Onchocerca volvulus		0.0026	1	1
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.4249	0.5
Brugia malayi	aspartic protease BmAsp-2, identical	0.0021	0.4249	0.4249
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0026	1	1
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0021	0.4249	0.4249
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0026	1	1
Loa Loa (eye worm)	TK protein kinase	0.0026	1	1
Schistosoma mansoni	memapsin-2 (A01 family)	0.0021	0.4249	0.4249
Brugia malayi	SRC-1	0.0026	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0026	1	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0026	1	1
Echinococcus granulosus	tyrosine kinase	0.0026	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0026	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0026	1	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.4249	0.4249
Plasmodium vivax	plasmepsin IV, putative	0.0021	0.4249	0.5
Echinococcus granulosus	c src tyrosine kinase	0.0026	1	1
Brugia malayi	Protein kinase domain containing protein	0.0026	1	1
Plasmodium vivax	aspartyl protease, putative	0.0021	0.4249	0.5
Echinococcus multilocularis	tyrosine protein kinase shark	0.0026	1	1
Brugia malayi	Protein kinase domain containing protein	0.0026	1	1
Loa Loa (eye worm)	aspartyl protease 6	0.0021	0.4249	0.4249
Loa Loa (eye worm)	hypothetical protein	0.0021	0.4249	0.4249
Echinococcus multilocularis	c src tyrosine kinase	0.0026	1	1

Activities

No activities found for this compound.

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: CHEMBL3704767

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 2003122