TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1152.93 | Formula: C56H51Cl2N5O18
H donors: 11 H acceptors: 13 LogP: 6.63 Rotable bonds: 16
Rule of 5 violations (Lipinski): 4
SMILES: COC(=O)[C@@H]1NC(=O)C2NC(=O)C(c3cc(c4c1cc(O)cc4O)c(O)cc3)NC(=O)C(NC(=O)OC(C)(C)C)c1cc(c(c(Oc3ccc(C2O)cc3Cl)c1)O)Oc1ccc(cc1Cl)CC(C(=O)O)NC(=O)OCc1ccccc1
InChi: 1S/C56H51Cl2N5O18/c1-56(2,3)81-55(76)63-44-29-20-40(79-38-14-10-26(16-33(38)57)17-35(52(72)73)59-54(75)78-24-25-8-6-5-7-9-25)48(68)41(21-29)80-39-15-12-28(19-34(39)58)47(67)46-51(71)61-45(53(74)77-4)32-22-30(64)23-37(66)42(32)31-18-27(11-13-36(31)65)43(49(69)62-46)60-50(44)70/h5-16,18-23,35,43-47,64-68H,17,24H2,1-4H3,(H,59,75)(H,60,70)(H,61,71)(H,62,69)(H,63,76)(H,72,73)/t35?,43?,44?,45-,46?,47?/m1/s1
InChiKey: SGAOEMISANIUHU-UXKAZSEKSA-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
Echinococcus granulosus	tyrosine protein kinase HCK	0.0263	0.1534	0.747
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0326	0.2053	1
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0669	0.4892	0.5
Schistosoma mansoni	tyrosine kinase	0.0156	0.0641	0.3121
Echinococcus granulosus	epidermal growth factor receptor	0.0309	0.1911	0.9307
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0326	0.2053	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.008	0.0016	0.0078
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0326	0.2053	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0378	0.0378
Schistosoma mansoni	tyrosine kinase	0.0173	0.0787	0.3835
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0326	0.2053	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0326	0.2053	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.008	0.0016	0.0078
Schistosoma mansoni	tyrosine kinase	0.008	0.0016	0.0078
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0326	0.2053	1
Brugia malayi	SRC-1	0.0326	0.2053	0.2053
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0277	0.165	0.8037
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.008	0.0016	0.0078
Echinococcus multilocularis	tyrosine protein kinase Abl	0.008	0.0016	0.0078
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0326	0.2053	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0104	0.0212	0.1032
Schistosoma mansoni	tyrosine kinase	0.0326	0.2053	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0326	0.2053	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0309	0.1911	0.9307
Loa Loa (eye worm)	SRC-1	0.0326	0.2053	0.2053
Loa Loa (eye worm)	TK protein kinase	0.0263	0.1534	0.1534
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0263	0.1534	0.747
Echinococcus granulosus	roundabout 2	0.0124	0.0378	0.1841
Echinococcus granulosus	epidermal growth factor receptor	0.0173	0.0787	0.3835
Echinococcus multilocularis	c src tyrosine kinase	0.008	0.0016	0.0078
Schistosoma mansoni	tyrosine kinase	0.0173	0.0787	0.3835
Schistosoma mansoni	cell adhesion molecule	0.0104	0.0212	0.1032
Schistosoma mansoni	tyrosine kinase	0.011	0.0259	0.126
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.1285	1	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0309	0.1911	0.1911
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0326	0.2053	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.011	0.0259	0.126
Echinococcus granulosus	neuroglian	0.0098	0.0166	0.0809
Loa Loa (eye worm)	TK protein kinase	0.0295	0.1797	0.1797
Entamoeba histolytica	protein kinase, putative	0.0263	0.1534	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0669	0.4892	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0277	0.165	0.8037
Echinococcus granulosus	insulin receptor	0.011	0.0259	0.126
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0326	0.2053	1
Echinococcus granulosus	c src tyrosine kinase	0.008	0.0016	0.0078
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0326	0.2053	1
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0669	0.4892	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.0173	0.0787	0.3835
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0669	0.4892	0.5
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0669	0.4892	0.5
Echinococcus multilocularis	insulin receptor	0.011	0.0259	0.126
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0212	0.0212
Echinococcus granulosus	tyrosine protein kinase Blk	0.0295	0.1797	0.8751
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0378	0.0378
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0295	0.1797	0.8751
Echinococcus granulosus	twitchin	0.0098	0.0166	0.0809
Schistosoma mansoni	tyrosine kinase	0.011	0.0259	0.126
Onchocerca volvulus	Tyrosine kinase homolog	0.1201	0.9304	1
Brugia malayi	Protein kinase domain containing protein	0.011	0.0259	0.0259
Schistosoma mansoni	tyrosine kinase	0.0156	0.0641	0.3121
Schistosoma mansoni	tyrosine kinase	0.008	0.0016	0.0078
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0295	0.1797	0.8751
Loa Loa (eye worm)	TK/INSR protein kinase	0.011	0.0259	0.0259
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0326	0.2053	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0326	0.2053	1
Echinococcus multilocularis	roundabout 2	0.0124	0.0378	0.1841
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0173	0.0787	0.3835
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0326	0.2053	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0669	0.4892	0.5
Brugia malayi	Furin-like cysteine rich region family protein	0.0309	0.1911	0.1911
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0669	0.4892	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0326	0.2053	1
Schistosoma mansoni	tyrosine kinase	0.0156	0.0641	0.3121
Echinococcus multilocularis		0.0091	0.0101	0.0494
Schistosoma mansoni	tyrosine kinase	0.0326	0.2053	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0326	0.2053	1
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0669	0.4892	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.008	0.0016	0.0016
Echinococcus multilocularis	neuroglian	0.0098	0.0166	0.0809
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0295	0.1797	0.8751
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.011	0.0259	0.126
Schistosoma mansoni	nephrin	0.0098	0.0166	0.0809
Brugia malayi	protein-tyrosine kinase	0.0295	0.1797	0.1797
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0326	0.2053	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0295	0.1797	0.8751
Schistosoma mansoni	tyrosine kinase	0.0309	0.1911	0.9307
Echinococcus granulosus	tyrosine kinase	0.0295	0.1797	0.8751

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 17 uM	Effective concentration of compound required to protect human T-lymphocytic cells against the cytopathogenicity of HIV-1	ChEMBL.	12801238
EC50 (functional)	= 17 uM	Concentration required to protect human T-lymphocytic cells against the cytopathogenicity of HIV-2	ChEMBL.	12801238
EC50 (functional)	= 87 uM	Effective concentration of compound required to protect C3H/3T3 embryo murine fibroblasts against the MSV induced transformation	ChEMBL.	12801238
EC50 (functional)	= 87 uM	Effective concentration of compound required to protect C3H/3T3 embryo murine fibroblasts against the MSV induced transformation	ChEMBL.	12801238
IC50 (functional)	> 250 uM	Inhibitory concentration against proliferation of human T-lymphocytic (CEM) cells	ChEMBL.	12801238
IC50 (functional)	> 250 uM	Inhibitory concentration against proliferation of human T-lymphocytic (CEM) cells	ChEMBL.	12801238
MIC (functional)	> 100 uM	Minimal inhibitory concentration required to cause a microscopic detectable alteration of C3H/3T3 embryo murine fibroblast cell morphology	ChEMBL.	12801238
MIC (functional)	> 100 uM	Minimal inhibitory concentration required to cause a microscopic detectable alteration of C3H/3T3 embryo murine fibroblast cell morphology	ChEMBL.	12801238

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL444020

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 401759