TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 649.689 | Formula: C37H35N3O8
H donors: 1 H acceptors: 4 LogP: 4.11 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O=C1Nc2ccc(cc2C(=O)N2[C@H]1C[C@]1(C2)O[C@H]([C@@H]([C@H]1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1)[N+](=O)[O-]
InChi: 1S/C37H35N3O8/c41-35-31-19-37(24-39(31)36(42)29-18-28(40(43)44)16-17-30(29)38-35)34(47-22-27-14-8-3-9-15-27)33(46-21-26-12-6-2-7-13-26)32(48-37)23-45-20-25-10-4-1-5-11-25/h1-18,31-34H,19-24H2,(H,38,41)/t31-,32-,33-,34+,37+/m0/s1
InChiKey: TYVUOGDGOYZYLI-XYBJORGQSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	conserved hypothetical protein	0.0207	0.0371	0.0584
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0058	0.0058
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Loa Loa (eye worm)	subtilase	0.0207	0.0371	0.0371
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2945	0.6054	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.1144	0.2316	0.3808
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.4846	1	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	conserved hypothetical protein	0.0207	0.0371	0.0584
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0207	0.0371	0.8481
Brugia malayi	Subtilase family protein	0.0207	0.0371	0.0371
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0937	0.1886	0.3095
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Toxoplasma gondii	subtilisin SUB12	0.0207	0.0371	1
Plasmodium vivax	subtilisin-like protease 2, putative	0.0207	0.0371	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Brugia malayi	neuroendocrine convertase 1 precursor	0.3045	0.6262	0.6262
Trichomonas vaginalis	conserved hypothetical protein	0.0207	0.0371	0.0584
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.2945	0.6054	0.7511
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0018	0.0485
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0207	0.0371	1
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0018	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0018	0.0018
Trypanosoma cruzi	subtilisin peptidase	0.0207	0.0371	1
Plasmodium vivax	subtilisin-like protease 1	0.0207	0.0371	1
Mycobacterium leprae	Possible secreted protease	0.0207	0.0371	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Loa Loa (eye worm)	proprotein convertase 2	0.1144	0.2316	0.2316
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0207	0.0371	0.0353
Toxoplasma gondii	subtilisin SUB11	0.0207	0.0371	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0018	0.0149
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trypanosoma brucei	subtilisin peptidase	0.0207	0.0371	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.002	0.0003
Schistosoma mansoni	furin-1 (S08 family)	0.2108	0.4316	0.4306
Leishmania major	subtilisin-like serine peptidase	0.0207	0.0371	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0021	0.0021
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.0207	0.0371	0.0353
Toxoplasma gondii	subtilisin SUB7	0.0207	0.0371	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.002	0.0002
Brugia malayi	beta-lactamase	0.0037	0.0018	0.0018
Toxoplasma gondii	subtilisin SUB2	0.0207	0.0371	1
Onchocerca volvulus		0.0207	0.0371	1
Trichomonas vaginalis	conserved hypothetical protein	0.0207	0.0371	0.0584
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0018	0.0018
Schistosoma mansoni	hypothetical protein	0.0937	0.1886	0.1872
Brugia malayi	beta-lactamase family protein	0.0037	0.0018	0.0018
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0018	0.0018
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0207	0.0371	0.8481
Toxoplasma gondii	subtilisin SUB6	0.0207	0.0371	1
Plasmodium falciparum	subtilisin-like protease 1	0.0207	0.0371	1
Brugia malayi	celfurPC protein	0.3909	0.8054	0.8054
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0937	0.1886	0.3095
Loa Loa (eye worm)	hypothetical protein	0.0207	0.0371	0.0371
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.2945	0.6054	1
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0207	0.0371	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.002	0.0539
Echinococcus granulosus	furin	0.4846	1	1
Trichomonas vaginalis	hypothetical protein	0.0937	0.1886	0.3095
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0058	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0018	0.0018
Plasmodium falciparum	subtilisin-like protease 3	0.0207	0.0371	1
Toxoplasma gondii	subtilisin SUB10	0.0207	0.0371	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0018	0.0149
Toxoplasma gondii	subtilisin SUB9	0.0207	0.0371	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0839	0.1683	0.2072
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.002	0.5
Echinococcus multilocularis	membrane bound transcription factor site 1	0.0207	0.0371	0.0439
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.2945	0.6054	0.6047
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.0207	0.0371	0.0371
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0207	0.0371	1
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0207	0.0371	1
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0018	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0058	0.0058
Brugia malayi	beta-lactamase family protein	0.0037	0.0018	0.0018
Leishmania major	hypothetical protein, conserved	0.0037	0.0018	0.0485
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0018	0.0149
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0937	0.1886	0.3095
Loa Loa (eye worm)	endoprotease bli-4	0.4846	1	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0018	0.0018
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Loa Loa (eye worm)	inositol-1	0.0038	0.002	0.002
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.002	0.0539
Brugia malayi	proprotein convertase 2	0.3045	0.6262	0.6262
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0058	0.0058
Schistosoma mansoni	hypothetical protein	0.0039	0.0021	0.0003
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Echinococcus multilocularis		0.3909	0.8054	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.4846	1	1
Plasmodium falciparum	subtilisin-like protease 2	0.0207	0.0371	1
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0038	0.002	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.1144	0.2316	0.3808
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0207	0.0371	1
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.002	0.0002
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0207	0.0371	0.0353
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.0207	0.0371	0.0439
Brugia malayi	Inositol-1	0.0038	0.002	0.002
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0018	0.0149
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0207	0.0371	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.002	0.0539
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0207	0.0371	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.1144	0.2316	0.3808
Echinococcus multilocularis	Furin 1	0.1144	0.2316	0.286
Plasmodium vivax	subtilisin-like serine protease, putative	0.0207	0.0371	1
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0207	0.0371	0.0353
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Toxoplasma gondii	subtilisin SUB4	0.0207	0.0371	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.1144	0.2316	0.3808
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0018	0.0176
Schistosoma mansoni	inositol monophosphatase	0.0038	0.002	0.0002
Toxoplasma gondii	subtilisin SUB5	0.0207	0.0371	1
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0018	0.0149
Echinococcus granulosus	neuroendocrine convertase 2	0.3045	0.6262	0.6255
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0038	0.002	0.0057
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0018	0.0018
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0018	0.0149
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Echinococcus granulosus	membrane bound transcription factor site 1	0.0207	0.0371	0.0353
Loa Loa (eye worm)	hypothetical protein	0.1901	0.3886	0.3886
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0018	0.0149
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Schistosoma mansoni	inositol monophosphatase	0.0038	0.002	0.0002
Trichomonas vaginalis	conserved hypothetical protein	0.0207	0.0371	0.0584
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.1144	0.2316	0.3808
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.1144	0.2316	0.2303
Toxoplasma gondii	ABC1 family protein	0.0037	0.0018	0.0485
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0207	0.0371	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.002	0.0003
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0018	0.0149
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.1144	0.2316	0.3808
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0018	0.0018
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.002	0.0003
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.0207	0.0371	0.0371
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0018	0.0485
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0238	0.0435	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Toxoplasma gondii	subtilisin SUB8	0.0207	0.0371	1
Giardia lamblia	High cysteine membrane protein Group 2	0.1801	0.3679	1
Echinococcus multilocularis	neuroendocrine convertase 2	0.3045	0.6262	0.777
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0207	0.0371	1
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0207	0.0371	0.8481
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0018	0.0149
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0018	0.0018
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0207	0.0371	0.8481
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0207	0.0371	0.0584
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.002	0.0539
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Toxoplasma gondii	subtilisin SUB1	0.0207	0.0371	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.002	0.0539
Trichomonas vaginalis	conserved hypothetical protein	0.0937	0.1886	0.3095
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0207	0.0371	0.0353
Echinococcus granulosus	Furin 1	0.1144	0.2316	0.2303
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0018	0.0485
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0018	0.0485

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: CHEMBL1688331

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 1490772