TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 911.942 | Formula: C49H53NO16
H donors: 3 H acceptors: 9 LogP: 4.29 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(COC4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C
InChi: 1S/C49H53NO16/c1-26-32(63-44(57)38(64-45(58)60-7)36(29-17-11-8-12-18-29)50-42(55)30-19-13-9-14-20-30)24-49(59)41(65-43(56)31-21-15-10-16-22-31)39-47(6,33(53)23-34-48(39,25-61-34)66-28(3)52)40(54)37(62-27(2)51)35(26)46(49,4)5/h8-22,32-34,36-39,41,53,59H,23-25H2,1-7H3,(H,50,55)/t32-,33-,34?,36-,37+,38+,39?,41-,47+,48-,49+/m0/s1
InChiKey: UHVOTJLTNUDMSF-OHSGHMANSA-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
Schistosoma mansoni	carbonic anhydrase	0.1176	0.6097	0.8056
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.0262	0.0329
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1438	0.7541	1
Echinococcus multilocularis	carbonic anhydrase	0.066	0.3254	0.4229
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Leishmania major	carbonic anhydrase family protein, putative	0.1176	0.6097	0.7925
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Onchocerca volvulus	Cathepsin L homolog	0.0175	0.0581	1
Brugia malayi	Papain family cysteine protease containing protein	0.0175	0.0581	0.063
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0175	0.0581	0.149
Echinococcus multilocularis	cysteine protease	0.0175	0.0581	0.063
Echinococcus granulosus	cysteine protease	0.009	0.0113	0.013
Entamoeba histolytica	cysteine proteinase, putative	0.009	0.0113	0.016
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Echinococcus granulosus	carbonic anhydrase	0.066	0.3254	0.4304
Echinococcus granulosus	cathepsin L cysteine protease	0.009	0.0113	0.013
Mycobacterium ulcerans	carbonic anhydrase	0.1176	0.6097	0.7669
Brugia malayi	cathepsin L-like precursor	0.0117	0.0262	0.0201
Trypanosoma cruzi	cysteine peptidase, putative	0.0175	0.0581	0.063
Echinococcus multilocularis	carbonic anhydrase II	0.1438	0.7541	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0175	0.0581	0.0328
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.0113	0.0142
Brugia malayi	Cathepsin L-like precursor	0.0175	0.0581	0.063
Trichomonas vaginalis	conserved hypothetical protein	0.1513	0.795	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1438	0.7541	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1438	0.7541	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0073	0.0015	0.5
Loa Loa (eye worm)	ctsf protein	0.0175	0.0581	0.0328
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.066	0.3254	0.3073
Loa Loa (eye worm)	hypothetical protein	0.066	0.3254	0.3073
Trichomonas vaginalis	conserved hypothetical protein	0.1513	0.795	1
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0509	0.2418	0.4682
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Trypanosoma cruzi	cysteine peptidase, putative	0.0328	0.1423	0.1764
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.066	0.3254	0.4229
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.027	0.1104	0.1334
Echinococcus multilocularis	cathepsin L cysteine protease	0.0175	0.0581	0.063
Leishmania major	carbonic anhydrase-like protein	0.1438	0.7541	1
Schistosoma mansoni	carbonic anhydrase-related	0.066	0.3254	0.4229
Leishmania major	cathepsin L-like protease	0.0328	0.1423	0.121
Echinococcus multilocularis	cysteine protease	0.0175	0.0581	0.063
Echinococcus multilocularis	cathepsin L cysteine protease	0.0175	0.0581	0.063
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.066	0.3254	0.4229
Schistosoma mansoni	hypothetical protein	0.066	0.3254	0.4229
Schistosoma mansoni	cathepsin F (C01 family)	0.0175	0.0581	0.063
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0175	0.0581	0.0731
Plasmodium vivax	vivapain-2	0.0175	0.0581	1
Echinococcus granulosus	carbonic anhydrase	0.066	0.3254	0.4304
Loa Loa (eye worm)	cysteine protease	0.0175	0.0581	0.0328
Brugia malayi	Cathepsin L-like precursor	0.0175	0.0581	0.063
Brugia malayi	Cathepsin L-like precursor	0.0175	0.0581	0.063
Onchocerca volvulus	Cathepsin F homolog	0.0175	0.0581	1
Onchocerca volvulus		0.0175	0.0581	1
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Brugia malayi	Cathepsin L-like precursor	0.0175	0.0581	0.063
Trypanosoma cruzi	cruzipain precursor, putative	0.0328	0.1423	0.1764
Trypanosoma cruzi	major cysteine proteinase, putative	0.0185	0.0636	0.0704
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0175	0.0581	0.149
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.0262	0.0329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Echinococcus granulosus	cathepsin l1	0.0117	0.0262	0.0328
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1438	0.7541	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0175	0.0581	0.0731
Schistosoma mansoni	carbonic anhydrase-related	0.066	0.3254	0.4229
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1004	0.5147	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.066	0.3254	0.4229
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0668	0.3294	0.6389
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0117	0.0262	0.0201
Trypanosoma cruzi	cysteine peptidase, putative	0.0328	0.1423	0.1764
Mycobacterium ulcerans	carbonic anhydrase	0.1513	0.795	1
Entamoeba histolytica	cysteine proteinase 2	0.009	0.0113	0.016
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Toxoplasma gondii	hypothetical protein	0.066	0.3254	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0175	0.0581	0.0731
Entamoeba histolytica	carbonic anhydrase, putative	0.1176	0.6097	1
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Leishmania major	cathepsin L-like protease	0.0328	0.1423	0.121
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0175	0.0581	0.0731
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0175	0.0581	0.0328
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Entamoeba histolytica	cysteine proteinase 1, putative	0.009	0.0113	0.016
Echinococcus granulosus	cathepsin L	0.009	0.0113	0.013
Onchocerca volvulus	Cathepsin L homolog	0.0175	0.0581	1
Onchocerca volvulus		0.0117	0.0262	0.4505
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.066	0.3254	0.4229
Leishmania major	cathepsin L-like protease	0.0328	0.1423	0.121
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0175	0.0581	0.0731
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0175	0.0581	0.0731
Schistosoma mansoni	carbonic anhydrase	0.066	0.3254	0.4229
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0175	0.0581	0.149
Brugia malayi	Cathepsin L-like precursor	0.0117	0.0262	0.0201
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1176	0.6097	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1438	0.7541	1
Onchocerca volvulus		0.0175	0.0581	1
Plasmodium vivax	vivapain-2	0.0175	0.0581	1
Echinococcus multilocularis	carbonic anhydrase	0.066	0.3254	0.4229
Schistosoma mansoni	cathepsin F (C01 family)	0.0117	0.0262	0.0201
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1438	0.7541	0.7475
Entamoeba histolytica	cysteine proteinase, putative	0.0175	0.0581	0.093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0175	0.0581	0.0731
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0175	0.0581	0.063
Entamoeba histolytica	cysteine proteinase, putative	0.0117	0.0262	0.0405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0175	0.0581	0.0731
Entamoeba histolytica	cysteine proteinase, putative	0.0175	0.0581	0.093
Brugia malayi	Cathepsin L-like precursor	0.0117	0.0262	0.0201
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Schistosoma mansoni	carbonic anhydrase-related	0.066	0.3254	0.4229
Onchocerca volvulus		0.0175	0.0581	1
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Onchocerca volvulus		0.0175	0.0581	1
Entamoeba histolytica	cysteine proteinase, putative	0.009	0.0113	0.016
Echinococcus granulosus	cathepsin l1	0.0175	0.0581	0.0752
Trypanosoma cruzi	cysteine peptidase, putative	0.0328	0.1423	0.1764
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Onchocerca volvulus		0.0175	0.0581	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.1438	0.7541	1
Loa Loa (eye worm)	fibroinase	0.0175	0.0581	0.0328
Echinococcus multilocularis	carbonic anhydrase	0.066	0.3254	0.4229
Loa Loa (eye worm)	carbonic anhydrase 3	0.1438	0.7541	0.7475
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0175	0.0581	0.063
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0175	0.0581	0.0731
Onchocerca volvulus		0.0175	0.0581	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0175	0.0581	0.0752
Echinococcus granulosus	carbonic anhydrase	0.066	0.3254	0.4304
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0073	0.0015	0.5
Plasmodium falciparum	carbonic anhydrase	0.066	0.3254	1
Onchocerca volvulus		0.0175	0.0581	1
Echinococcus granulosus	carbonic anhydrase II	0.1438	0.7541	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0175	0.0581	0.0752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0328	0.1423	0.1764
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.0581	0.0731
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.066	0.3254	0.4229
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0175	0.0581	0.0731
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.0113	0.0142
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Entamoeba histolytica	cysteine proteinase, putative	0.009	0.0113	0.016
Entamoeba histolytica	cysteine proteinase, putative	0.009	0.0113	0.016
Schistosoma mansoni	cathepsin F (C01 family)	0.0175	0.0581	0.063
Loa Loa (eye worm)	hypothetical protein	0.066	0.3254	0.3073
Brugia malayi	Cathepsin L-like precursor	0.0175	0.0581	0.063
Loa Loa (eye worm)	hypothetical protein	0.0175	0.0581	0.0328
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0175	0.0581	0.0731
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1438	0.7541	1
Entamoeba histolytica	cysteine protease, putative	0.009	0.0113	0.016
Brugia malayi	Cathepsin L-like precursor	0.0175	0.0581	0.063
Entamoeba histolytica	cysteine protease, putative	0.0175	0.0581	0.093

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Tested to promote microtubule assembly by tubulin polymerization assay in rat plasma at 37 degree C for 18 hr; Active	ChEMBL.	No reference
IC50 (functional)	> 0.08 uM	Compound was tested for its cytotoxicity against human colon cancer cell line HCT116	ChEMBL.	No reference
IC50 (functional)	> 0.08 uM	Compound was tested for its cytotoxicity against human colon cancer cell line HCT116	ChEMBL.	No reference
T/C (functional)	= 162 %	In vivo antitumor activity expressed as percent median survival time of treated mice to saline treated mice against murine lung carcinoma M109 at 90 mg/kg (ip) on days 5 and 8	ChEMBL.	No reference
T/C (functional)	= 162 %	In vivo antitumor activity expressed as percent median survival time of treated mice to saline treated mice against murine lung carcinoma M109 at 90 mg/kg (ip) on days 5 and 8	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL300136

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 79584