TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.358 | Formula: C22H26Cl2N2O5
H donors: 2 H acceptors: 3 LogP: 4.12 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: ClCC(=O)N(C(C(=O)NC(C)(C)C)c1ccc(cc1)O)Cc1ccc2c(c1)OCO2.Cl
InChi: 1S/C22H25ClN2O5.ClH/c1-22(2,3)24-21(28)20(15-5-7-16(26)8-6-15)25(19(27)11-23)12-14-4-9-17-18(10-14)30-13-29-17;/h4-10,20,26H,11-13H2,1-3H3,(H,24,28);1H
InChiKey: MBVYJDFAKBUPAD-UHFFFAOYSA-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	adam 17 protease	0.0202	0.5082	0.7059
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0079	0.1321
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0014	0.0062	0.0064
Schistosoma mansoni	cpg binding protein	0.0028	0.0439	0.059
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0079	0.1321
Brugia malayi	SET domain containing protein	0.0112	0.2664	0.3662
Loa Loa (eye worm)	histone methyltransferase	0.0014	0.0062	0.0015
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0115	0.2764	0.3829
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0601	0.0557
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0018	0.0172	0.0219
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0087	0.2002	0.2735
Echinococcus multilocularis	disintegrin and metalloproteinase	0.0018	0.0172	0.0219
Brugia malayi	F/Y-rich N-terminus family protein	0.0014	0.0059	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0172	0.0126
Echinococcus granulosus	cpg binding protein	0.003	0.0482	0.065
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0059	0.126	1
Trichomonas vaginalis	set domain proteins, putative	0.0034	0.0601	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0601	0.0816
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0439	0.0548
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0079	0.1321
Schistosoma mansoni	enhancer of zeste ezh	0.0282	0.7193	1
Schistosoma mansoni	cpg binding protein	0.003	0.0482	0.065
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0601	0.0816
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0079	0.1321
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0439	0.0394
Onchocerca volvulus		0.0034	0.0601	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2503	0.2467
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0601	0.0816
Echinococcus granulosus	adam	0.0032	0.0537	0.0726
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.0079	0.1321
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0115	0.2764	0.3829
Brugia malayi	SET domain containing protein	0.0282	0.7193	1
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0184	0.4593	0.6377
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0079	0.1321
Echinococcus granulosus	histone lysine N methyltransferase Ez	0.0282	0.7193	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.0079	0.1321
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0087	0.2002	0.2767
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0601	0.0816
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2439	0.2403
Onchocerca volvulus		0.014	0.3421	1
Echinococcus granulosus	disintegrin and metalloproteinase	0.0018	0.0172	0.0219
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0014	0.0062	0.0064
Echinococcus multilocularis	cpg binding protein	0.003	0.0482	0.065
Brugia malayi	Disintegrin family protein	0.0018	0.0172	0.0175
Echinococcus multilocularis	adam	0.0032	0.0537	0.0726
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	0.0282	0.7193	1
Brugia malayi	hypothetical protein	0.0032	0.0537	0.0685
Brugia malayi	Pre-SET motif family protein	0.0034	0.0601	0.0775
Loa Loa (eye worm)	SET domain-containing protein	0.0282	0.7193	0.718
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.044	0.0591
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0079	0.1321
Plasmodium vivax	SET domain protein, putative	0.0034	0.0601	0.5
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0018	0.0172	0.0219
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0066	0.1431	0.1972
Schistosoma mansoni	cpg binding protein	0.003	0.0482	0.065
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0087	0.2002	0.2767
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.014	0.3421	0.4744
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0601	0.0816
Loa Loa (eye worm)	reprolysin	0.0018	0.0172	0.0126
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0087	0.2002	0.2767
Schistosoma mansoni	dihydroceramide desaturase	0.0018	0.0172	0.0219
Echinococcus multilocularis	adam 17 protease	0.0184	0.4593	0.6377
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0601	0.0816
Echinococcus granulosus	subfamily M12B unassigned peptidase	0.0018	0.0172	0.0219
Echinococcus multilocularis	subfamily M12B unassigned peptidase	0.0018	0.0172	0.0219
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0032	0.0537	0.0726

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1122 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL2005790

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1645489