TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 801.873 | Formula: C41H55NO15
H donors: 4 H acceptors: 8 LogP: 3.27 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@@H]([C@H](C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]32C(C(=C1C)[C@@H](O)C(=O)[C@]1(C([C@@H]3Oc2ccccc2)[C@@]2(COC2C[C@@H]1O)OC(=O)C)C)(C)C)O)NC(=O)OC(C)(C)C)C
InChi: 1S/C41H55NO15/c1-19(2)16-23(42-35(49)56-37(5,6)7)27(45)34(48)53-29-20(3)26-28(46)31(47)39(10)24(44)17-25-40(18-51-25,55-21(4)43)30(39)33(52-22-14-12-11-13-15-22)41(38(26,8)9)32(29)54-36(50)57-41/h11-15,19,23-25,27-30,32-33,44-46H,16-18H2,1-10H3,(H,42,49)/t23-,24-,25?,27+,28+,29+,30?,32-,33-,39+,40-,41+/m0/s1
InChiKey: SFEMPLKMQDVJNF-BVNAVFNJSA-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
Plasmodium falciparum	plasmepsin VI	0.005	0.0069	1
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.0661	0.5991
Loa Loa (eye worm)	hypothetical protein	0.0039	0.002	0.003
Trichomonas vaginalis	glucosylceramidase, putative	0.0274	0.1089	1
Schistosoma mansoni	lozenge	0.0058	0.0105	0.0276
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0613	0.2636	0.693
Plasmodium vivax	plasmepsin IV, putative	0.005	0.0069	1
Schistosoma mansoni	hypothetical protein	0.0361	0.1486	0.3907
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.005	0.0069	0.0181
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.0661	0.5991
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0249	0.0976	0.2966
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0354	0.0536
Loa Loa (eye worm)	beta-lactamase	0.0039	0.002	0.003
Brugia malayi	Hemopexin family protein	0.0869	0.3803	0.5753
Schistosoma mansoni	hypothetical protein	0.0039	0.002	0.0051
Echinococcus multilocularis	geminin	0.0361	0.1486	0.1469
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0022	1
Echinococcus granulosus	integrin alpha 3	0.0114	0.0361	0.0342
Trichomonas vaginalis	glucosylceramidase, putative	0.0274	0.1089	1
Brugia malayi	hypothetical protein	0.046	0.1939	0.2918
Echinococcus multilocularis	integrin alpha ps	0.0067	0.0145	0.0126
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.0661	0.5991
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0043	0.0038	0.0175
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.005	0.0069	0.0104
Echinococcus granulosus	integrin alpha ps	0.0067	0.0145	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0747	0.3245	0.4918
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0373	0.0566
Toxoplasma gondii	aspartyl protease ASP1	0.005	0.0069	0.4386
Echinococcus multilocularis	integrin alpha ps	0.0067	0.0145	0.0126
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.0132	0.0348
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.0661	0.5991
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.002	0.5
Brugia malayi	Integrin alpha pat-2 precursor	0.0148	0.0518	0.0758
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0022	0.5
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0043	0.0038	0.0175
Loa Loa (eye worm)	integrin alpha pat-2	0.0229	0.0885	0.1341
Loa Loa (eye worm)	hypothetical protein	0.0039	0.002	0.003
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0043	0.0038	0.0019
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.0132	0.0348
Loa Loa (eye worm)	hypothetical protein	0.0039	0.002	0.003
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0043	0.0038	0.1674
Loa Loa (eye worm)	hypothetical protein	0.005	0.0069	0.0104
Echinococcus granulosus	geminin	0.0361	0.1486	0.1469
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.0132	0.0112
Trichomonas vaginalis	glucosylceramidase, putative	0.0274	0.1089	1
Brugia malayi	Matrixin family protein	0.0613	0.2636	0.3978
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0215	0.0326
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0845	0.3694	0.9711
Loa Loa (eye worm)	matrixin family protein	0.1482	0.6597	1
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.1262	0.5596	0.8482
Brugia malayi	Matrixin family protein	0.0613	0.2636	0.3978
Loa Loa (eye worm)	runx1	0.0058	0.0105	0.0159
Schistosoma mansoni	integrin alpha-ps	0.0067	0.0145	0.0382
Onchocerca volvulus		0.046	0.1939	0.3188
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.0132	0.0112
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.002	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.0132	0.0346
Mycobacterium leprae	PROBABLE HYDROLASE	0.0747	0.3245	1
Echinococcus multilocularis	integrin alpha 3	0.0114	0.0361	0.0342
Brugia malayi	Angiotensin-converting enzyme family protein	0.1262	0.5596	0.8478
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0146	0.051	0.134
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0043	0.0038	0.3817
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0112	0.0354	0.0508
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.0132	0.0348
Plasmodium vivax	aspartyl proteinase, putative	0.005	0.0069	1
Onchocerca volvulus		0.0613	0.2636	0.4347
Loa Loa (eye worm)	matrix metalloproteinase	0.0613	0.2636	0.3995
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.0132	0.0346
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.005	0.0069	0.4386
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.002	0.0052
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.002	0.0051
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0747	0.3245	1
Onchocerca volvulus		0.0241	0.0941	0.1531
Trichomonas vaginalis	glucosylceramidase, putative	0.0274	0.1089	1
Echinococcus multilocularis	Protein lozenge	0.0058	0.0105	0.0086
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0212	0.0808	0.1225
Loa Loa (eye worm)	hypothetical protein	0.0039	0.002	0.003
Schistosoma mansoni	cathepsin D (A01 family)	0.0147	0.0511	0.1342
Brugia malayi	Pre-SET motif family protein	0.0212	0.0808	0.1199
Loa Loa (eye worm)	hypothetical protein	0.0039	0.002	0.003
Brugia malayi	Matrixin family protein	0.0613	0.2636	0.3978
Brugia malayi	Matrixin family protein	0.1482	0.6597	1
Loa Loa (eye worm)	hypothetical protein	0.0613	0.2636	0.3995
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.002	0.003
Schistosoma mansoni	hypothetical protein	0.0869	0.3803	1
Loa Loa (eye worm)	hypothetical protein	0.0613	0.2636	0.3995
Schistosoma mansoni	hypothetical protein	0.0361	0.1486	0.3907
Plasmodium falciparum	plasmepsin I	0.005	0.0069	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0147	0.0511	0.1342
Trichomonas vaginalis	glucosylceramidase, putative	0.0189	0.0705	0.6403
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0747	0.3245	0.4903
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0043	0.0038	0.1674
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.0132	1
Loa Loa (eye worm)	acetyltransferase	0.0146	0.051	0.0772
Trichomonas vaginalis	glucosylceramidase, putative	0.0189	0.0705	0.6403
Trichomonas vaginalis	glucosylceramidase, putative	0.0274	0.1089	1
Onchocerca volvulus	Matrilysin homolog	0.0613	0.2636	0.4347
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.2229	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.002	0.003
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.0661	0.5991
Onchocerca volvulus	Matrix metalloproteinase homolog	0.136	0.6039	1
Plasmodium falciparum	plasmepsin II	0.005	0.0069	1
Loa Loa (eye worm)	matrixin family protein	0.136	0.6039	0.9153
Trichomonas vaginalis	glucosylceramidase, putative	0.0274	0.1089	1
Brugia malayi	Matrixin family protein	0.0613	0.2636	0.3978
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0142	0.0491	0.0472
Onchocerca volvulus	Glucosylceramidase homolog	0.018	0.0661	0.1065
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.005	0.0069	0.0049
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0274	0.1089	0.1627
Mycobacterium ulcerans	hydrolase	0.0747	0.3245	1
Trichomonas vaginalis	set domain proteins, putative	0.0241	0.0941	0.8615
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.0132	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.002	0.0052
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.0661	0.5991
Onchocerca volvulus	Matrilysin homolog	0.136	0.6039	1
Loa Loa (eye worm)	hypothetical protein	0.046	0.1939	0.2938
Plasmodium falciparum	plasmepsin IV	0.005	0.0069	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0146	0.051	0.0491
Brugia malayi	acetyltransferase, GNAT family protein	0.0146	0.051	0.0745
Schistosoma mansoni	integrin alpha	0.0148	0.0518	0.1363
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0274	0.1089	0.1651
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.0661	0.5991
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.005	0.0069	0.0049
Onchocerca volvulus		0.0869	0.3803	0.6287
Loa Loa (eye worm)	hypothetical protein	0.0613	0.2636	0.3995
Loa Loa (eye worm)	hypothetical protein	0.046	0.1939	0.2938
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.002	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.0132	0.0348
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.005	0.0069	0.046

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1 nM	Growth inhibition of human ovarian carcinoma (A121) cell line	ChEMBL.	9022793
IC50 (functional)	= 1 nM	Growth inhibition of human ovarian carcinoma (A121) cell line	ChEMBL.	9022793
IC50 (functional)	= 1.8 nM	Growth inhibition of human non-small-lung carcinoma (A549) cell line	ChEMBL.	9022793
IC50 (functional)	= 1.8 nM	Growth inhibition of human non-small-lung carcinoma (A549) cell line	ChEMBL.	9022793
IC50 (functional)	= 2.7 nM	Growth inhibition of human mammary carcinoma (MCF-7) cell line	ChEMBL.	9022793
IC50 (functional)	= 2.7 nM	Growth inhibition of human mammary carcinoma (MCF-7) cell line	ChEMBL.	9022793
IC50 (functional)	= 3.4 nM	Growth inhibition of human colon carcinoma (HT-29) cell line	ChEMBL.	9022793
IC50 (functional)	= 3.4 nM	Growth inhibition of human colon carcinoma (HT-29) cell line	ChEMBL.	9022793
IC50 (functional)	= 385 nM	Growth inhibition of human mammary carcinoma 180 fold resistant to doxorubicin (MCF-7-R) cell line	ChEMBL.	9022793
IC50 (functional)	= 385 nM	Growth inhibition of human mammary carcinoma 180 fold resistant to doxorubicin (MCF-7-R) cell line	ChEMBL.	9022793
Ratio (functional)	= 63	Ratio of growth inhibition (IC50) of MCF7-R / MCF-7 cell lines	ChEMBL.	9022793

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9022793

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.

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Detailed information for compound 153672