TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 657.543 | Formula: C29H30F3NO13
H donors: 7 H acceptors: 10 LogP: -0.15 Rotable bonds: 6
Rule of 5 violations (Lipinski): 3
SMILES: OC(=O)C(F)(F)F.OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
InChi: 1S/C27H29NO11.C2HF3O2/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;3-2(4,5)1(6)7/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;(H,6,7)/t10-,13-,15-,17-,22+,27-;/m0./s1
InChiKey: UDTIHEAQOFADHN-RUELKSSGSA-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
Echinococcus granulosus	cathepsin b	0.027	0.1323	0.1314
Schistosoma mansoni	neuroglian	0.0047	0.001	0.0079
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0127	0.0482	0.0472
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0127	0.0482	0.0482
Schistosoma mansoni	titin	0.0049	0.002	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0158	0.0462
Entamoeba histolytica	aminopeptidase, putative	0.007	0.0144	0.5
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0083	0.0223	0.1682
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0095	0.0294	0.2223
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0144	0.0144
Trypanosoma cruzi	aminopeptidase, putative	0.007	0.0144	0.1092
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0089	0.0258	1
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0048	0.0016	0.0124
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0095	0.0294	0.0834
Onchocerca volvulus		0.0237	0.1129	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0048	0.0016	0.0124
Schistosoma mansoni	titin	0.0047	0.001	0.0079
Brugia malayi	Peptidase family M1 containing protein	0.007	0.0144	0.0394
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.027	0.1323	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0078	0.019	0.1606
Schistosoma mansoni	hemicentin	0.0047	0.001	0.0079
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.027	0.1323	1
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0241	0.1154	0.3361
Brugia malayi	protein unc-22	0.0049	0.002	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0158	0.0462
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.007	0.0144	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0047	0.001	0.0031
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0048	0.0016	0.0124
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0011	0.0033
Echinococcus multilocularis	cathepsin b	0.027	0.1323	0.1323
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0049	0.002	0.0059
Echinococcus multilocularis	roundabout 2	0.0047	0.001	0.001
Schistosoma mansoni	hypothetical protein	0.0047	0.001	0.0079
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0089	0.0258	1
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.0241	0.1154	0.8723
Trypanosoma cruzi	Aminopeptidase M1, putative	0.007	0.0144	0.1092
Brugia malayi	cathepsin B-like cysteine proteinase	0.027	0.1323	0.3858
Loa Loa (eye worm)	hypothetical protein	0.007	0.0148	0.0433
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0065	0.0116	0.0312
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0192	0.0863	0.2528
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.002	0.0152
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0144	0.0144
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0514	0.2761	0.2761
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0089	0.0258	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0047	0.001	0.0031
Echinococcus multilocularis	endothelin converting enzyme 1	0.0095	0.0294	0.0294
Echinococcus multilocularis	cathepsin b	0.027	0.1323	0.1323
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0158	0.0462
Onchocerca volvulus		0.0049	0.002	0.0087
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0049	0.002	0.0029
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.007	0.0144	0.1092
Echinococcus multilocularis	transfer RNA-Phe	0.0047	0.001	0.001
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0089	0.0258	0.1951
Mycobacterium leprae	probable zinc metalloprotease	0.0095	0.0294	0.5
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.007	0.0144	0.0144
Loa Loa (eye worm)	peptidase family M13 containing protein	0.007	0.0148	0.0433
Loa Loa (eye worm)	hypothetical protein	0.027	0.1323	0.3877
Loa Loa (eye worm)	projectin	0.0047	0.001	0.0031
Brugia malayi	Hemopexin family protein	0.005	0.0025	0.0044
Brugia malayi	Angiotensin-converting enzyme family protein	0.0625	0.3413	1
Echinococcus multilocularis	titin	0.0049	0.002	0.002
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.027	0.1323	1
Loa Loa (eye worm)	matrixin family protein	0.0085	0.0231	0.0678
Schistosoma mansoni	dopamine-beta-monooxygenase	0.0128	0.0488	0.3689
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.0241	0.1154	0.1154
Schistosoma mansoni	nephrin	0.0047	0.001	0.0079
Onchocerca volvulus	Matrilysin homolog	0.0078	0.019	0.1606
Onchocerca volvulus		0.0047	0.0011	0.0008
Echinococcus granulosus	tm gpcr rhodopsin	0.0514	0.2761	0.2753
Brugia malayi	Matrixin family protein	0.0085	0.0231	0.0649
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0047	0.001	0.0031
Loa Loa (eye worm)	peptidase family M13 containing protein	0.007	0.0148	0.0433
Echinococcus granulosus	titin	0.0049	0.002	0.001
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0158	0.0462
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0128	0.0488	0.1404
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.007	0.0144	0.0134
Echinococcus granulosus	cathepsin b	0.027	0.1323	0.1314
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0488	0.143
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0089	0.0258	0.1951
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0047	0.001	0.0031
Echinococcus multilocularis	roundabout 2	0.0047	0.001	0.001
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0048	0.0016	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0294	0.0862
Giardia lamblia	Cathepsin B precursor	0.0089	0.0258	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.027	0.1323	1
Giardia lamblia	Cathepsin B precursor	0.0089	0.0258	0.5
Echinococcus multilocularis	roundabout 2	0.0047	0.001	0.001
Loa Loa (eye worm)	aminopeptidase N	0.007	0.0144	0.0423
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0063	0.0105	0.0279
Onchocerca volvulus		0.005	0.0025	0.0135
Onchocerca volvulus		0.007	0.0144	0.1198
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0095	0.0294	0.5
Loa Loa (eye worm)	CAMK protein kinase	0.0049	0.002	0.0059
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0144	0.0144
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0047	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0158	0.0462
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.007	0.0144	0.0134
Mycobacterium ulcerans	zinc metalloprotease	0.0095	0.0294	1
Giardia lamblia	Cathepsin B precursor	0.0089	0.0258	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0294	0.0862
Brugia malayi	Peptidase family M1 containing protein	0.0237	0.1129	0.3288
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0158	0.0462
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0047	0.001	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0718	0.2105
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0047	0.001	0.001
Schistosoma mansoni	nephrin	0.0047	0.001	0.0079
Loa Loa (eye worm)	hypothetical protein	0.007	0.0148	0.0433
Schistosoma mansoni	hypothetical protein	0.005	0.0025	0.0193
Schistosoma mansoni	peptidylglycine monooxygenase	0.0128	0.0488	0.3689
Brugia malayi	hypothetical protein	0.007	0.0144	0.0394
Loa Loa (eye worm)	cathepsin B	0.0089	0.0258	0.0756
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0049	0.002	0.0059
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.007	0.0144	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0294	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0213	0.0985	0.2885
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0047	0.001	0.001
Loa Loa (eye worm)	matrixin family protein	0.0078	0.019	0.0557
Toxoplasma gondii	peptidase family M13 protein	0.0095	0.0294	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.007	0.0144	0.0134
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.0241	0.1154	0.1145
Schistosoma mansoni	cell adhesion molecule	0.0047	0.001	0.0079
Schistosoma mansoni	cell adhesion molecule	0.0047	0.001	0.0079
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.007	0.0144	0.0134
Echinococcus multilocularis	neuroglian	0.0047	0.001	0.001
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0625	0.3413	1
Schistosoma mansoni	myosin-binding protein-related	0.0047	0.001	0.0079
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0047	0.001	0.0031
Echinococcus multilocularis	serine:threonine protein kinase	0.1744	1	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.001	0.0031
Echinococcus granulosus	titin	0.0049	0.002	0.001
Loa Loa (eye worm)	hypothetical protein	0.0241	0.1154	0.3382
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0048	0.0016	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0047	0.001	0.0031
Echinococcus granulosus	endothelin converting enzyme 1	0.0095	0.0294	0.0284
Echinococcus granulosus	aminopeptidase N	0.0237	0.1129	0.112
Brugia malayi	Peptidase family M13 containing protein	0.0095	0.0294	0.0834
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0047	0.001	0.001
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.007	0.0144	0.0144
Schistosoma mansoni	cell adhesion molecule	0.0047	0.001	0.0079
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.027	0.1323	1
Echinococcus multilocularis	myosin light chain kinase, smooth muscle	0.1744	1	1
Echinococcus multilocularis	aminopeptidase N	0.0237	0.1129	0.1129
Loa Loa (eye worm)	hypothetical protein	0.007	0.0148	0.0433
Echinococcus granulosus	serine:threonine protein kinase	0.1744	1	1
Schistosoma mansoni	cell adhesion molecule	0.0047	0.001	0.0079
Loa Loa (eye worm)	hypothetical protein	0.007	0.0148	0.0433

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 49.6 %	Cytotoxicity against HCT116 cell line xenografted in NMRI nu/nu mouse at 6.5 umol/kg relative to control	ChEMBL.	17154520
Activity (functional)	= 49.6 %	Cytotoxicity against HCT116 cell line xenografted in NMRI nu/nu mouse at 6.5 umol/kg relative to control	ChEMBL.	17154520
IC50 (functional)	= 2 uM	Cytotoxicity against doxorubicin-sensitive HCT116 cell line in presence of verapamil by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 2 uM	Cytotoxicity against doxorubicin-sensitive HCT116 cell line in presence of verapamil by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 3 uM	Cytotoxicity against doxorubicin-sensitive HCT116 cell line by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 3 uM	Cytotoxicity against doxorubicin-sensitive HCT116 cell line by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 18 uM	Cytotoxicity against doxorubicin-sensitive MCF7/6 cell line by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 18 uM	Cytotoxicity against doxorubicin-sensitive MCF7/6 cell line by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 20 uM	Cytotoxicity against doxorubicin-resistant HCT15 cell line in presence of verapamil by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 20 uM	Cytotoxicity against doxorubicin-resistant HCT15 cell line in presence of verapamil by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 21 uM	Cytotoxicity against doxorubicin-resistant MES-SA/dx5 cell line in presence of verapamil by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 21 uM	Cytotoxicity against doxorubicin-resistant MES-SA/dx5 cell line in presence of verapamil by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 30 uM	Cytotoxicity against doxorubicin-resistant MCF7/Adr cell line in presence of verapamil by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 30 uM	Cytotoxicity against doxorubicin-resistant MCF7/Adr cell line in presence of verapamil by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 283 uM	Cytotoxicity against HCT15 cell line by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 283 uM	Cytotoxicity against HCT15 cell line by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 600 uM	Cytotoxicity against MES-SA/dx5 cell line by WST1 assay	ChEMBL.	17154520
IC50 (functional)	= 600 uM	Cytotoxicity against MES-SA/dx5 cell line by WST1 assay	ChEMBL.	17154520
IC50 (functional)	> 1000 uM	Cytotoxicity against doxorubicin-resistant MCF7/Adr cell line by WST1 assay	ChEMBL.	17154520
IC50 (functional)	> 1000 uM	Cytotoxicity against doxorubicin-resistant MCF7/Adr cell line by WST1 assay	ChEMBL.	17154520

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17154520

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 374251