TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.384 | Formula: C17H24N2O3
H donors: 1 H acceptors: 2 LogP: 2.35 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)NC(=O)C1(C)CCCN1C(=O)C(C)C
InChi: 1S/C17H24N2O3/c1-12(2)15(20)19-10-6-9-17(19,3)16(21)18-13-7-5-8-14(11-13)22-4/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,18,21)
InChiKey: IRVPIGCSEZJKLO-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
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0225	0.2453
Loa Loa (eye worm)	CHromoDomain protein family member	0.001	0.0057	0.0057
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0698	0.0698
Plasmodium vivax	SET domain protein, putative	0.0036	0.0916	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0225	0.2453
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0009	0	0.5
Schistosoma mansoni	cpg binding protein	0.0029	0.0697	0.0697
Onchocerca volvulus		0.0036	0.0916	0.1984
Echinococcus multilocularis	cpg binding protein	0.0031	0.0753	0.0753
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.0009	0	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0036	0.0916	1
Brugia malayi	CHD4 protein	0.001	0.0057	0.0057
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0015	0.0208	0.0208
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.0009	0	0.5
Entamoeba histolytica	hypothetical protein	0.0009	0	0.5
Onchocerca volvulus		0.0145	0.4618	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.0225	0.2453
Schistosoma mansoni	enhancer of zeste ezh	0.0304	1	1
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.001	0.0057	0.0057
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0916	0.0916
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.0225	0.2453
Schistosoma mansoni	cpg binding protein	0.0031	0.0753	0.0753
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0916	0.0916
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0015	0.0208	0.0208
Entamoeba histolytica	hypothetical protein	0.0009	0	0.5
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.001	0.0057	0.0057
Entamoeba histolytica	hypothetical protein	0.0009	0	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0013	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0916	0.0916
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0013	0.0148	0.0148
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0061	0.1781	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0916	0.0916
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0068	0.2006	0.2006
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0697	0.0697
Brugia malayi	Pre-SET motif family protein	0.0036	0.0916	0.0916
Brugia malayi	F/Y-rich N-terminus family protein	0.0015	0.0204	0.0204
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0916	0.5145
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0013	0.0148	0.0148
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0225	0.2453
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.001	0.0057	0.0057
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0013	0.0148	0.0148
Schistosoma mansoni	cpg binding protein	0.0031	0.0753	0.0753
Brugia malayi	SET domain containing protein	0.0116	0.3624	0.3624
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0012	0.0104	0.1137
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0916	0.0916
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0012	0.0121	0.1316
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0121	0.1316
Loa Loa (eye worm)	hypothetical protein	0.0107	0.3329	0.3329
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0916	0.0916
Onchocerca volvulus		0.0029	0.0697	0.1509
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0916	0.0916
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.0009	0	0.5
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	0.0304	1	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.3406	0.3406
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.001	0.0044	0.0044
Echinococcus granulosus	histone lysine N methyltransferase Ez	0.0304	1	1
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0697	0.0697
Plasmodium falciparum	heterochromatin protein 1	0.0009	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0225	0.2453
Loa Loa (eye worm)	SET domain-containing protein	0.0304	1	1
Echinococcus granulosus	cpg binding protein	0.0031	0.0753	0.0753
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0225	0.2453
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0225	0.2453
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0013	0.0148	0.0148
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0145	0.4618	0.4618
Loa Loa (eye worm)	histone methyltransferase	0.0015	0.0208	0.0208
Plasmodium falciparum	chromodomain-helicase-DNA-binding protein 1 homolog, putative	0.0009	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.6234 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: CHEMBL1895958

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1582343