TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 741.009 | Formula: C43H68N2O8
H donors: 0 H acceptors: 4 LogP: 9.98 Rotable bonds: 26
Rule of 5 violations (Lipinski): 2
SMILES: COC1=C(OC)C(=O)C(=C(C1=O)CCCCCCCCCCN1CCCN(CC1)CCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC)C
InChi: 1S/C43H68N2O8/c1-32-34(38(48)42(52-5)40(50-3)36(32)46)24-19-15-11-7-9-13-17-21-26-44-28-23-29-45(31-30-44)27-22-18-14-10-8-12-16-20-25-35-33(2)37(47)41(51-4)43(53-6)39(35)49/h7-31H2,1-6H3
InChiKey: AFDGPAPHIPQVMW-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0591	0.2483	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Giardia lamblia	Cathepsin B precursor	0.0591	0.2483	0.5
Brugia malayi	cathepsin L-like precursor	0.0299	0.0412	0.0412
Echinococcus multilocularis	cysteine protease	0.0424	0.1294	0.1294
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Onchocerca volvulus		0.0424	0.1294	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0424	0.1294	0.1294
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0591	0.2483	1
Loa Loa (eye worm)	fibroinase	0.0424	0.1294	0.092
Schistosoma mansoni	cathepsin F (C01 family)	0.0424	0.1294	0.1294
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0424	0.1294	0.1294
Loa Loa (eye worm)	cathepsin B	0.0591	0.2483	0.216
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Trypanosoma cruzi	cysteine peptidase, putative	0.0424	0.1294	0.1294
Entamoeba histolytica	cysteine proteinase, putative	0.0299	0.0412	0.3182
Echinococcus granulosus	cathepsin b	0.1651	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0424	0.1294	0.1294
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0299	0.0412	0.0412
Loa Loa (eye worm)	ctsf protein	0.0424	0.1294	0.092
Echinococcus multilocularis	cathepsin L cysteine protease	0.0424	0.1294	0.1294
Schistosoma mansoni	cathepsin F (C01 family)	0.0424	0.1294	0.1294
Loa Loa (eye worm)	cysteine protease	0.0424	0.1294	0.092
Onchocerca volvulus		0.0424	0.1294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0424	0.1294	0.1294
Trypanosoma cruzi	cysteine peptidase, putative	0.0424	0.1294	0.1294
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Onchocerca volvulus	Cathepsin F homolog	0.0424	0.1294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Trypanosoma cruzi	cruzipain precursor, putative	0.0424	0.1294	0.1294
Entamoeba histolytica	cysteine proteinase, putative	0.0424	0.1294	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0591	0.2483	0.2483
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0424	0.1294	1
Brugia malayi	Cathepsin L-like precursor	0.0424	0.1294	0.1294
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0424	0.1294	0.5212
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Brugia malayi	Papain family cysteine protease containing protein	0.0424	0.1294	0.1294
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Schistosoma mansoni	cathepsin F (C01 family)	0.0299	0.0412	0.0412
Trypanosoma cruzi	cysteine peptidase, putative	0.0424	0.1294	0.1294
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0424	0.1294	0.5212
Plasmodium vivax	vivapain-2	0.0424	0.1294	1
Onchocerca volvulus		0.0424	0.1294	1
Plasmodium vivax	vivapain-2	0.0424	0.1294	1
Brugia malayi	Cathepsin L-like precursor	0.0424	0.1294	0.1294
Onchocerca volvulus		0.0424	0.1294	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0591	0.2483	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0299	0.0412	0.1658
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0424	0.1294	0.1294
Brugia malayi	Cathepsin L-like precursor	0.0424	0.1294	0.1294
Entamoeba histolytica	cysteine protease, putative	0.0424	0.1294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0424	0.1294	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0299	0.0412	0.0412
Onchocerca volvulus		0.0424	0.1294	1
Brugia malayi	Cathepsin L-like precursor	0.0424	0.1294	0.1294
Echinococcus granulosus	cathepsin l1	0.0424	0.1294	0.1294
Brugia malayi	Cathepsin L-like precursor	0.0299	0.0412	0.0412
Onchocerca volvulus		0.0424	0.1294	1
Giardia lamblia	Cathepsin B precursor	0.0591	0.2483	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0424	0.1294	0.1294
Onchocerca volvulus	Cathepsin L homolog	0.0424	0.1294	1
Brugia malayi	Cathepsin L-like precursor	0.0424	0.1294	0.1294
Brugia malayi	Cathepsin L-like precursor	0.0424	0.1294	0.1294
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Echinococcus multilocularis	cysteine protease	0.0424	0.1294	0.1294
Giardia lamblia	Cathepsin B precursor	0.0591	0.2483	0.5
Brugia malayi	Cathepsin L-like precursor	0.0299	0.0412	0.0412
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0424	0.1294	0.092
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0424	0.1294	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0299	0.0412	0.1658
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1651	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0424	0.1294	0.5212
Toxoplasma gondii	cathepsin B	0.0591	0.2483	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0424	0.1294	0.5212
Onchocerca volvulus		0.0424	0.1294	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Loa Loa (eye worm)	hypothetical protein	0.1651	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0424	0.1294	0.5212
Loa Loa (eye worm)	hypothetical protein	0.0424	0.1294	0.092
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1651	1	1
Echinococcus granulosus	cathepsin b	0.1651	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0424	0.1294	0.5212
Echinococcus multilocularis	cathepsin b	0.1651	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1651	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1651	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1651	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0424	0.1294	0.092
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0424	0.1294	0.5212
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0424	0.1294	0.5212
Onchocerca volvulus	Cathepsin L homolog	0.0424	0.1294	1
Entamoeba histolytica	cysteine proteinase, putative	0.0424	0.1294	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0424	0.1294	0.5212
Echinococcus granulosus	cathepsin l1	0.0299	0.0412	0.0412
Echinococcus multilocularis	cathepsin b	0.1651	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0591	0.2483	0.2483

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 1.98 uM	Growth inhibition of human HCT116 cells after 72 hrs by MTT assay	ChEMBL.	24650643

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: CHEMBL3238399

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 1880575