TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1027.89 | Formula: C53H52Cl2N2O15
H donors: 3 H acceptors: 10 LogP: 6.06 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)c3cnc(c(c3)Cl)Cl)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
InChi: 1S/C53H52Cl2N2O15/c1-27-35(69-49(65)40(60)39(30-16-10-7-11-17-30)57-46(62)31-18-12-8-13-19-31)24-53(66)44(71-47(63)32-20-14-9-15-21-32)42-51(6,43(61)41(68-28(2)58)38(27)50(53,4)5)36(23-37-52(42,26-67-37)72-29(3)59)70-48(64)33-22-34(54)45(55)56-25-33/h7-22,25,35-37,39-42,44,60,66H,23-24,26H2,1-6H3,(H,57,62)/t35-,36-,37+,39-,40+,41+,42-,44-,51+,52-,53+/m0/s1
InChiKey: UDQVDQRETSQRRF-ZIIQLYOCSA-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
Loa Loa (eye worm)	ctsf protein	0.0571	0.3678	0.3678
Leishmania major	cathepsin L-like protease	0.0571	0.3678	1
Onchocerca volvulus		0.0394	0.2021	0.5409
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0571	0.3678	0.3635
Brugia malayi	Cathepsin L-like precursor	0.0571	0.3678	0.3678
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Brugia malayi	Papain family cysteine protease containing protein	0.0571	0.3678	0.3678
Brugia malayi	cathepsin L-like precursor	0.0394	0.2021	0.2021
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0394	0.2021	0.2021
Entamoeba histolytica	cysteine proteinase 2	0.0311	0.1247	0.3266
Toxoplasma gondii	cathepsin CPL	0.0571	0.3678	1
Brugia malayi	Cathepsin L-like precursor	0.0571	0.3678	0.3678
Onchocerca volvulus		0.0571	0.3678	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0571	0.3678	0.3678
Onchocerca volvulus	Cathepsin L homolog	0.0571	0.3678	1
Plasmodium vivax	vivapain-2	0.0571	0.3678	1
Brugia malayi	Cathepsin L-like precursor	0.0571	0.3678	0.3678
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0311	0.1247	0.1247
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0571	0.3678	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0571	0.3678	0.3635
Onchocerca volvulus		0.0571	0.3678	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Brugia malayi	Cathepsin L-like precursor	0.0394	0.2021	0.2021
Trypanosoma cruzi	cysteine peptidase, putative	0.0311	0.1247	0.1247
Trypanosoma cruzi	cysteine protease, putative	0.0311	0.1247	0.1247
Loa Loa (eye worm)	hypothetical protein	0.0185	0.0068	0.0068
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0571	0.3678	0.3678
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0571	0.3678	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0571	0.3678	0.3678
Leishmania major	cathepsin L-like protease	0.0571	0.3678	1
Entamoeba histolytica	cysteine proteinase, putative	0.0571	0.3678	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0478	0.2809	0.2809
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Onchocerca volvulus		0.0571	0.3678	1
Loa Loa (eye worm)	hypothetical protein	0.0394	0.2021	0.2021
Echinococcus granulosus	cathepsin L	0.0311	0.1247	0.1187
Schistosoma mansoni	cathepsin F (C01 family)	0.0394	0.2021	0.2021
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0394	0.2021	0.5409
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Echinococcus multilocularis	cathepsin b	0.1248	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Echinococcus granulosus	cathepsin b	0.1248	1	1
Echinococcus granulosus	cathepsin l1	0.0571	0.3678	0.3635
Loa Loa (eye worm)	hypothetical protein	0.1248	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0311	0.1247	0.1187
Echinococcus multilocularis	cathepsin b	0.1248	1	1
Plasmodium vivax	vivapain-3	0.0311	0.1247	0.3391
Entamoeba histolytica	cysteine proteinase, putative	0.0394	0.2021	0.5409
Leishmania major	cathepsin L-like protease	0.0571	0.3678	1
Onchocerca volvulus		0.0571	0.3678	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0571	0.3678	0.3635
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0571	0.3678	0.3635
Entamoeba histolytica	cysteine proteinase, putative	0.0311	0.1247	0.3266
Brugia malayi	hypothetical protein	0.0185	0.0068	0.0068
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Giardia lamblia	Cathepsin B precursor	0.0478	0.2809	1
Onchocerca volvulus	Cathepsin L homolog	0.0571	0.3678	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0311	0.1247	0.3266
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0571	0.3678	0.3678
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Entamoeba histolytica	cysteine proteinase, putative	0.0311	0.1247	0.3266
Brugia malayi	Cathepsin L-like precursor	0.0394	0.2021	0.2021
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0478	0.2809	0.2809
Leishmania major	cathepsin L-like protease	0.0571	0.3678	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Loa Loa (eye worm)	hypothetical protein	0.0185	0.0068	0.0068
Trypanosoma cruzi	cysteine proteinase, putative	0.0311	0.1247	0.1247
Entamoeba histolytica	cysteine proteinase, putative	0.0571	0.3678	1
Brugia malayi	Papain family cysteine protease containing protein	0.0311	0.1247	0.1247
Echinococcus multilocularis	cysteine protease	0.0571	0.3678	0.3635
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0571	0.3678	0.3635
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Echinococcus granulosus	cathepsin l1	0.0394	0.2021	0.1966
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Loa Loa (eye worm)	hypothetical protein	0.0185	0.0068	0.0068
Leishmania major	cysteine peptidase A (CPA)	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0571	0.3678	1
Loa Loa (eye worm)	cathepsin B	0.0478	0.2809	0.2809
Leishmania major	cathepsin L-like protease	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Plasmodium vivax	vivapain-1	0.0311	0.1247	0.3391
Giardia lamblia	Cathepsin B precursor	0.0478	0.2809	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0571	0.3678	0.3678
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0311	0.1247	0.1247
Brugia malayi	Cathepsin L-like precursor	0.0571	0.3678	0.3678
Loa Loa (eye worm)	hypothetical protein	0.0394	0.2021	0.2021
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0394	0.2021	0.2021
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0571	0.3678	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0311	0.1247	0.1247
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0394	0.2021	0.5409
Onchocerca volvulus		0.0571	0.3678	1
Loa Loa (eye worm)	hypothetical protein	0.0571	0.3678	0.3678
Echinococcus granulosus	cysteine protease	0.0311	0.1247	0.1187
Schistosoma mansoni	cathepsin F (C01 family)	0.0571	0.3678	0.3678
Entamoeba histolytica	cysteine proteinase, putative	0.0311	0.1247	0.3266
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0571	0.3678	1
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Echinococcus multilocularis	cysteine protease	0.0571	0.3678	0.3635
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0571	0.3678	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0311	0.1247	0.3266
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1248	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0311	0.1247	0.3266
Onchocerca volvulus	Cathepsin F homolog	0.0571	0.3678	1
Leishmania major	cathepsin L-like protease	0.0571	0.3678	1
Loa Loa (eye worm)	cysteine protease	0.0571	0.3678	0.3678
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0571	0.3678	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0571	0.3678	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0571	0.3678	1
Brugia malayi	Cathepsin L-like precursor	0.0571	0.3678	0.3678
Loa Loa (eye worm)	hypothetical protein	0.0394	0.2021	0.2021
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Loa Loa (eye worm)	fibroinase	0.0571	0.3678	0.3678
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Plasmodium vivax	unspecified product	0.0311	0.1247	0.3391
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0571	0.3678	0.3678
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1248	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1248	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0311	0.1247	0.1247
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1248	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0311	0.1247	0.3266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0311	0.1247	0.1247
Plasmodium vivax	vivapain-2	0.0571	0.3678	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1248	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0478	0.2809	0.7594
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0571	0.3678	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0571	0.3678	0.3678
Brugia malayi	Papain family cysteine protease containing protein	0.0311	0.1247	0.1247
Giardia lamblia	Cathepsin B precursor	0.0478	0.2809	1
Echinococcus multilocularis	cathepsin L	0.0311	0.1247	0.1187
Onchocerca volvulus		0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0571	0.3678	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0571	0.3678	0.3678
Onchocerca volvulus		0.0571	0.3678	1
Leishmania major	cathepsin L-like protease	0.0571	0.3678	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0571	0.3678	0.3635
Brugia malayi	Nucleoside transporter family protein	0.0185	0.0068	0.0068
Entamoeba histolytica	cysteine protease, putative	0.0571	0.3678	1
Entamoeba histolytica	cysteine protease, putative	0.0311	0.1247	0.3266
Leishmania major	cathepsin L-like protease	0.0571	0.3678	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0571	0.3678	1
Brugia malayi	Cathepsin L-like precursor	0.0571	0.3678	0.3678
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0478	0.2809	0.6427
Echinococcus granulosus	cathepsin b	0.1248	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	0 nM	Cytotoxicity activity of the compound was measured against resistant human breast cancer cell line MCF-7 with respect to ED50 of paclitaxel (2200-3700 nM); IA inactive	ChEMBL.	9873699
ED50 (functional)	0 nM	Cytotoxicity activity of the compound was measured against human breast cancer cell line MCF-7 with respect to ED50 of paclitaxel (2 nM); IA inactive	ChEMBL.	9873699
Ratio (functional)	0	Ratio of the compound was determined in tublin to that of paclitaxel (0.3 uM) in microtubule assembly assay; IA inactive	ChEMBL.	9873699

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

No external resources registered for this compound

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 402254