TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1082.36 | Formula: C54H85NNa2O14S2
H donors: 3 H acceptors: 7 LogP: 14.46 Rotable bonds: 41
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](OCc1ccccc1)/C=C/CCCCCCCCCCCCC)CO[C@@H]1O[C@H]2COC(O[C@H]2[C@@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])c1ccccc1.[Na+].[Na+]
InChi: 1S/C54H87NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-39-47(63-41-44-35-29-27-30-36-44)46(55-49(56)40-34-26-24-22-20-18-16-14-12-10-8-6-4-2)42-64-54-52(69-71(60,61)62)51(68-70(57,58)59)50-48(66-54)43-65-53(67-50)45-37-31-28-32-38-45;;/h27-33,35-39,46-48,50-54H,3-26,34,40-43H2,1-2H3,(H,55,56)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b39-33+;;/t46-,47+,48-,50+,51-,52-,53?,54+;;/m0../s1
InChiKey: OXJAXLWWHXMAMQ-TUZZWGHMSA-L

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	selectin P (granule membrane protein 140kDa, antigen CD62)	Starlite/ChEMBL	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Papain family cysteine protease containing protein	0.0303	0.3838	0.3838
Giardia lamblia	Cathepsin B precursor	0.0246	0.2786	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0638	1	1
Onchocerca volvulus		0.0303	0.3838	1
Onchocerca volvulus		0.0303	0.3838	1
Onchocerca volvulus		0.0303	0.3838	1
Loa Loa (eye worm)	cysteine protease	0.0303	0.3838	0.3838
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0303	0.3838	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0303	0.3838	0.2924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Echinococcus granulosus	cathepsin l1	0.0303	0.3838	0.2924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0165	0.1292	0.1292
Entamoeba histolytica	cysteine protease, putative	0.0303	0.3838	1
Loa Loa (eye worm)	ctsf protein	0.0303	0.3838	0.3838
Plasmodium vivax	vivapain-2	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.3838	1
Echinococcus granulosus	cathepsin b	0.0638	1	1
Echinococcus granulosus	cathepsin b	0.0638	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Leishmania major	cathepsin L-like protease	0.0303	0.3838	1
Plasmodium vivax	vivapain-1	0.0165	0.1292	0.3366
Brugia malayi	Papain family cysteine protease containing protein	0.0165	0.1292	0.1292
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0303	0.3838	0.3838
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0303	0.3838	0.3838
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0303	0.3838	0.3838
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Trypanosoma cruzi	cysteine protease, putative	0.0165	0.1292	0.1292
Echinococcus multilocularis	cysteine protease	0.0303	0.3838	0.2924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0209	0.2102	0.3182
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0638	1	1
Leishmania major	cathepsin L-like protease	0.0303	0.3838	1
Echinococcus multilocularis	cathepsin b	0.0638	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0303	0.3838	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0209	0.2102	0.2102
Trypanosoma cruzi	cysteine peptidase, putative	0.0303	0.3838	0.3838
Echinococcus multilocularis	cysteine protease	0.0303	0.3838	0.2924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.3838	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0165	0.1292	0.1292
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0303	0.3838	0.2924
Trypanosoma cruzi	cysteine proteinase, putative	0.0165	0.1292	0.1292
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0303	0.3838	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0165	0.1292	0.1292
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.3838	1
Leishmania major	cathepsin L-like protease	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Brugia malayi	Cathepsin L-like precursor	0.0303	0.3838	0.3838
Echinococcus multilocularis	cathepsin L cysteine protease	0.0303	0.3838	0.2924
Plasmodium vivax	unspecified product	0.0165	0.1292	0.3366
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0303	0.3838	0.2924
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0209	0.2102	0.2102
Leishmania major	cathepsin L-like protease	0.0303	0.3838	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Brugia malayi	Cathepsin L-like precursor	0.0303	0.3838	0.3838
Loa Loa (eye worm)	hypothetical protein	0.0303	0.3838	0.3838
Trypanosoma cruzi	cysteine peptidase, putative	0.0303	0.3838	0.3838
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0165	0.1292	0.1292
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0246	0.2786	0.2786
Brugia malayi	Cathepsin L-like precursor	0.0303	0.3838	0.3838
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.3838	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0165	0.1292	0.1292
Plasmodium vivax	vivapain-2	0.0303	0.3838	1
Brugia malayi	Cathepsin L-like precursor	0.0303	0.3838	0.3838
Loa Loa (eye worm)	hypothetical protein	0.0209	0.2102	0.2102
Echinococcus granulosus	cathepsin l1	0.0209	0.2102	0.093
Brugia malayi	Papain family cysteine protease containing protein	0.0165	0.1292	0.1292
Brugia malayi	cathepsin L-like precursor	0.0209	0.2102	0.2102
Giardia lamblia	Cathepsin B precursor	0.0246	0.2786	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0303	0.3838	0.2924
Schistosoma mansoni	cathepsin F (C01 family)	0.0303	0.3838	0.3838
Loa Loa (eye worm)	fibroinase	0.0303	0.3838	0.3838
Loa Loa (eye worm)	hypothetical protein	0.0209	0.2102	0.2102
Entamoeba histolytica	cysteine proteinase, putative	0.0209	0.2102	0.3182
Onchocerca volvulus		0.0303	0.3838	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0246	0.2786	0.5868
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0209	0.2102	0.2102
Onchocerca volvulus		0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0638	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0303	0.3838	1
Brugia malayi	Cathepsin L-like precursor	0.0209	0.2102	0.2102
Trypanosoma cruzi	cysteine peptidase, putative	0.0303	0.3838	0.3838
Toxoplasma gondii	cathepsin CPL	0.0303	0.3838	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.3838	1
Leishmania major	cathepsin L-like protease	0.0303	0.3838	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0303	0.3838	1
Brugia malayi	Cathepsin L-like precursor	0.0303	0.3838	0.3838
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0246	0.2786	0.5868
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Giardia lamblia	Cathepsin B precursor	0.0246	0.2786	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0209	0.2102	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Leishmania major	cysteine peptidase A (CPA)	0.0303	0.3838	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0303	0.3838	1
Leishmania major	cathepsin L-like protease	0.0303	0.3838	1
Echinococcus multilocularis	cathepsin b	0.0638	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Leishmania major	cathepsin L-like protease	0.0303	0.3838	1
Brugia malayi	Cathepsin L-like precursor	0.0303	0.3838	0.3838
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0638	1	1
Plasmodium vivax	vivapain-3	0.0165	0.1292	0.3366
Leishmania major	cathepsin L-like protease	0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Brugia malayi	Cathepsin L-like precursor	0.0209	0.2102	0.2102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0303	0.3838	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0303	0.3838	0.3838
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0638	1	1
Loa Loa (eye worm)	hypothetical protein	0.0638	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Onchocerca volvulus	Cathepsin F homolog	0.0303	0.3838	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0246	0.2786	0.2786
Onchocerca volvulus	Cathepsin L homolog	0.0303	0.3838	1
Loa Loa (eye worm)	hypothetical protein	0.0209	0.2102	0.2102
Onchocerca volvulus		0.0303	0.3838	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0165	0.1292	0.1292
Onchocerca volvulus		0.0303	0.3838	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0303	0.3838	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0303	0.3838	0.2924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0303	0.3838	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0303	0.3838	0.3838
Loa Loa (eye worm)	cathepsin B	0.0246	0.2786	0.2786
Entamoeba histolytica	cysteine proteinase, putative	0.0303	0.3838	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 uM	In vitro inhibitory concentration against Selectin P in a cell-free binding assay	ChEMBL.	9379443

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: CHEMBL3215364

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 1864664