TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 444.431 | Formula: C23H24O9
H donors: 1 H acceptors: 3 LogP: 2.61 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@H]1[C@H](CO)C(=O)c2c([C@H]1c1cc(OC)c(c(c1)OC)OC)cc1c(c2)OCO1
InChi: 1S/C23H24O9/c1-27-17-5-11(6-18(28-2)22(17)29-3)19-12-7-15-16(32-10-31-15)8-13(12)21(25)14(9-24)20(19)23(26)30-4/h5-8,14,19-20,24H,9-10H2,1-4H3/t14-,19+,20-/m0/s1
InChiKey: ZOGBVXILEBPEES-KPOBHBOGSA-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
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.4795	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.083	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.083	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0509	0.6488
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.1921	0.1921
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.3253	0.6685
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0785	0.1637
Brugia malayi	chromobox protein homolog 3	0.004	0.2275	0.2275
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0785	0.8594
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.083	1
Echinococcus multilocularis	GPCR, family 2	0.0035	0.1921	0.3949
Echinococcus granulosus	tar DNA binding protein	0.0072	0.4866	1
Schistosoma mansoni	ap endonuclease	0.0021	0.0785	0.1498
Loa Loa (eye worm)	hypothetical protein	0.0112	0.8099	0.8099
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.4866	0.9286
Leishmania major	DNA polymerase eta, putative	0.0022	0.083	1
Loa Loa (eye worm)	TAR-binding protein	0.0072	0.4866	0.4866
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0785	0.1637
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.2275	0.4746
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.1337	0.2789
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.083	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0785	0.9179
Loa Loa (eye worm)	hypothetical protein	0.0022	0.083	0.083
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.3253	0.3253
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0785	0.0785
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0022	0.083	0.1731
Trichomonas vaginalis	DNA polymerase eta, putative	0.0022	0.083	0.1731
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0018	0.0509	0.6488
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.4866	0.9286
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Echinococcus granulosus	GPCR family 2	0.0035	0.1921	0.3949
Giardia lamblia	DINP protein human, muc B family	0.0022	0.083	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0509	0.1047
Loa Loa (eye worm)	RNA binding protein	0.0072	0.4866	0.4866
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0509	0.1047
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.083	0.083
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0509	0.0972
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.083	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.4866	0.9286
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.083	1
Schistosoma mansoni	DNA polymerase eta	0.0022	0.083	0.1584
Schistosoma mansoni	hypothetical protein	0.0035	0.1921	0.3667
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	1	1
Echinococcus granulosus	chromobox protein 1	0.0071	0.4795	0.9855
Brugia malayi	Heterochromatin protein 1	0.0071	0.4795	0.4795
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.2519	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.083	0.1706
Brugia malayi	RNA binding protein	0.0072	0.4866	0.4866
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.1921	0.3949
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Echinococcus multilocularis	tar DNA binding protein	0.0072	0.4866	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0785	0.9457
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0509	0.4157
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1921	0.1921
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0785	0.8594
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.083	1
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.1921	0.1921
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.083	0.1706
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.3253	0.6685
Brugia malayi	latrophilin 2 splice variant baaae	0.0076	0.524	0.524
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.4866	0.9286
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.1921	0.3949
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0112	0.8099	0.8099
Toxoplasma gondii	exonuclease III APE	0.0021	0.0785	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0785	1
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0509	0.0509
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.083	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0785	0.8594
Brugia malayi	TAR-binding protein	0.0072	0.4866	0.4866
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0018	0.0509	0.4157
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0509	0.1047
Schistosoma mansoni	hypothetical protein	0.0035	0.1921	0.3667
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0785	0.1613
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.1921	0.1921
Echinococcus granulosus	dna polymerase kappa	0.0022	0.083	0.1706
Schistosoma mansoni	hypothetical protein	0.0035	0.1921	0.3667
Schistosoma mansoni	chromobox protein	0.0071	0.4795	0.9151
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.083	0.083
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.1337	0.2789
Echinococcus multilocularis	chromobox protein 1	0.0071	0.4795	0.9855
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0785	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0509	0.6488
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0785	0.0785
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.2275	0.4746
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.3253	0.6207
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.083	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.2275	0.2275
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.2275	0.9031
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.1921	0.3949
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1581	0.1581
Brugia malayi	RNA recognition motif domain containing protein	0.0072	0.4866	0.4866
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.3253	0.6685
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.083	0.1584
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0509	0.1047
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0785	0.5
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.4795	0.4795
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.4795	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.083	1
Leishmania major	DNA polymerase kappa, putative	0.0022	0.083	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.3253	0.3253
Schistosoma mansoni	hypothetical protein	0.0076	0.524	1
Trypanosoma brucei	unspecified product	0.0022	0.083	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.083	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0112	0.8099	0.8099
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.083	0.1584
Onchocerca volvulus		0.0031	0.1581	0.6276
Schistosoma mansoni	chromobox protein	0.0071	0.4795	0.9151
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.3253	0.6685
Schistosoma mansoni	ap endonuclease	0.0021	0.0785	0.1498
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.524	0.524
Schistosoma mansoni	hypothetical protein	0.0035	0.1921	0.3667
Echinococcus multilocularis	chromobox protein 1	0.0071	0.4795	0.9855
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.083	0.083
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0785	0.8594
Echinococcus granulosus	chromobox protein 1	0.0071	0.4795	0.9855
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0509	0.1047
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.3253	0.6207
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0785	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.4866	0.9286
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.083	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.1921	0.3949
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.083	0.1706
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0509	0.0509
Echinococcus granulosus	dna polymerase eta	0.0022	0.083	0.1706
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0072	0.4866	0.4866
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.083	1
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.2519	0.5254
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.3253	0.6207
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0785	0.1613
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.083	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0509	0.1047
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.2519	0.5254
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0022	0.083	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0018	0.0509	0.6488
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.083	1
Echinococcus multilocularis	dna polymerase eta	0.0022	0.083	0.1706
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0509	0.0509
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0112	0.8099	0.8099

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 1.64 uM	In vitro cytotoxicity against human breast cancer MDA-MB 435 cell line	ChEMBL.	9871772
GI50 (functional)	= 1.64 uM	In vitro cytotoxicity against human breast cancer MDA-MB 435 cell line	ChEMBL.	9871772
GI50 (functional)	= 1.89 uM	In vitro cytotoxicity against human breast cancer Hs 578.T cell line	ChEMBL.	9871772
GI50 (functional)	= 1.89 uM	In vitro cytotoxicity against human breast cancer Hs 578.T cell line	ChEMBL.	9871772
GI50 (functional)	= 2.24 uM	In vitro cytotoxicity against human breast cancer MDA-N cell line	ChEMBL.	9871772
GI50 (functional)	= 2.24 uM	In vitro cytotoxicity against human breast cancer MDA-N cell line	ChEMBL.	9871772
GI50 (functional)	= 3.52 uM	In vitro cytotoxicity against human colon cancer HT 29 cell line	ChEMBL.	9871772
GI50 (functional)	= 3.52 uM	In vitro cytotoxicity against human colon cancer HT 29 cell line	ChEMBL.	9871772
GI50 (functional)	= 3.62 uM	In vitro cytotoxicity against human colon cancer KM 12 cell line	ChEMBL.	9871772
GI50 (functional)	= 3.62 uM	In vitro cytotoxicity against human colon cancer KM 12 cell line	ChEMBL.	9871772
GI50 (functional)	= 3.71 uM	In vitro cytotoxicity against human colon cancer SW 620 cell line	ChEMBL.	9871772
GI50 (functional)	= 3.71 uM	In vitro cytotoxicity against human colon cancer SW 620 cell line	ChEMBL.	9871772
GI50 (functional)	= 4.11 uM	In vitro cytotoxicity against human breast cancer MCF-7 cell line	ChEMBL.	9871772
GI50 (functional)	= 4.11 uM	In vitro cytotoxicity against human breast cancer MCF-7 cell line	ChEMBL.	9871772
GI50 (functional)	= 5.71 uM	In vitro cytotoxicity against human colon cancer HCT 15 cell line	ChEMBL.	9871772
GI50 (functional)	= 5.71 uM	In vitro cytotoxicity against human colon cancer HCT 15 cell line	ChEMBL.	9871772
GI50 (functional)	= 6.26 uM	In vitro cytotoxicity against human colon cancer HCT 116 cell line	ChEMBL.	9871772
GI50 (functional)	= 6.26 uM	In vitro cytotoxicity against human colon cancer HCT 116 cell line	ChEMBL.	9871772
GI50 (functional)	= 7.71 uM	In vitro cytotoxicity against human colon cancer COLO 205 cell line	ChEMBL.	9871772
GI50 (functional)	= 7.71 uM	In vitro cytotoxicity against human colon cancer COLO 205 cell line	ChEMBL.	9871772
GI50 (functional)	= 10.8 uM	In vitro cytotoxicity against human colon cancer HCC 2998 cell line	ChEMBL.	9871772
GI50 (functional)	= 10.8 uM	In vitro cytotoxicity against human colon cancer HCC 2998 cell line	ChEMBL.	9871772
GI50 (functional)	= 16.5 uM	In vitro cytotoxicity against human breast cancer MDA-MB 231 cell line	ChEMBL.	9871772
GI50 (functional)	= 16.5 uM	In vitro cytotoxicity against human breast cancer MDA-MB 231 cell line	ChEMBL.	9871772
GI50 (functional)	= 17.5 uM	In vitro cytotoxicity against human breast cancer MCF-7 ADR cell line	ChEMBL.	9871772
GI50 (functional)	= 17.5 uM	In vitro cytotoxicity against human breast cancer MCF-7 ADR cell line	ChEMBL.	9871772
GI50 (functional)	= 29 uM	In vitro cytotoxicity against human breast cancer BT-549 cell line	ChEMBL.	9871772
GI50 (functional)	= 29 uM	In vitro cytotoxicity against human breast cancer BT-549 cell line	ChEMBL.	9871772
IC50 (functional)	= 1.41 ug ml-1	Compound was tested for Immunosuppression activity by mixed lymphocyte reaction (MLR) in murine splenocytes of mice	ChEMBL.	8709118
IC50 (functional)	= 1.41 ug ml-1	Compound was tested for Immunosuppression activity by mixed lymphocyte reaction (MLR) in murine splenocytes of mice	ChEMBL.	8709118
IC50 (ADMET)	> 25 ug ml-1	Compound was tested for Cytotoxic activity by lymphocyte viability assay.	ChEMBL.	8709118
Selectivity index (functional)	> 18	Noncytotoxic IM activity index which is the ratio of IC50 of LcV to IC50 of MLR	ChEMBL.	8709118

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	8709118

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: CHEMBL32516

Bibliographic References

2 literature references were 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 40748