TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 588.648 | Formula: C33H36N2O8
H donors: 2 H acceptors: 2 LogP: 4.14 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Nc1ccc(cc1)CCN1CCOCC1
InChi: 1S/C33H36N2O8/c1-38-27-13-20(14-28(39-2)32(27)36)29-22-15-25-26(43-18-42-25)16-23(22)31(24-17-41-33(37)30(24)29)34-21-5-3-19(4-6-21)7-8-35-9-11-40-12-10-35/h3-6,13-16,24,29-31,34,36H,7-12,17-18H2,1-2H3/t24-,29+,30-,31+/m0/s1
InChiKey: YLLIHAUTCFGQEM-QIXIFPRPSA-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
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.566	0.6111
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.7959	0.9976
Schistosoma mansoni	bromodomain containing protein	0.0062	0.7978	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.7959	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.9262	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.2938	0.183
Loa Loa (eye worm)	hypothetical protein	0.004	0.4087	0.4413
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.7959	0.9976
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.4929	0.6193
Brugia malayi	Bromodomain containing protein	0.0038	0.3667	0.2673
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.7959	0.9976
Brugia malayi	TAR-binding protein	0.0062	0.7959	0.7639
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.7959	0.9976
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0618	0.0667
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.3258	0.4094
Loa Loa (eye worm)	hypothetical protein	0.0033	0.2938	0.3172
Echinococcus granulosus	zinc finger protein	0.0019	0.0435	0.0547
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.7959	0.8593
Schistosoma mansoni	hypothetical protein	0.002	0.0618	0.0774
Schistosoma mansoni	hypothetical protein	0.0033	0.2938	0.3683
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.566	0.4979
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.736	0.9247
Schistosoma mansoni	zinc finger protein	0.0019	0.0435	0.0546
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0947	0.119
Loa Loa (eye worm)	hypothetical protein	0.0049	0.566	0.6111
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0106	0.0114
Echinococcus granulosus	tar DNA binding protein	0.0062	0.7959	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.4929	0.6193
Loa Loa (eye worm)	RNA binding protein	0.0062	0.7959	0.8593
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0947	0.119
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.4929	0.4134
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.7959	0.7639
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.736	0.9247
Echinococcus multilocularis	zinc finger protein	0.0019	0.0435	0.0547
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.4929	0.6179
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.4929	0.6193
Loa Loa (eye worm)	hypothetical protein	0.0038	0.3679	0.3972
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.4929	0.5322
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.4929	0.6179
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.7959	0.8593
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0947	0.1188
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.7959	0.9976
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.4929	0.6193
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.3258	0.4094
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.4929	0.6179
Brugia malayi	RNA binding protein	0.0062	0.7959	0.7639
Loa Loa (eye worm)	hypothetical protein	0.0042	0.4417	0.4769
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.566	0.4979

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.78 nM	Cytotoxicity against human KB cells after 72 hrs by MTT assay	ChEMBL.	21145139
IC50 (functional)	= 1.94 nM	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	ChEMBL.	21145139

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21145139

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: CHEMBL1652391

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1493960