TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.404 | Formula: C19H24N2O5
H donors: 1 H acceptors: 2 LogP: 2.5 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc2c([nH]1)cc(c(c2)OC)OC
InChi: 1S/C19H24N2O5/c1-4-26-19(23)12-6-5-7-21(11-12)18(22)15-8-13-9-16(24-2)17(25-3)10-14(13)20-15/h8-10,12,20H,4-7,11H2,1-3H3
InChiKey: UONDEABHLDTSGG-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642

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
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0029	0.36	0.5
Schistosoma mansoni	cytochrome P450	0.0029	0.36	0.36
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0029	0.36	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.4403	0.4403
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0029	0.36	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0029	0.36	0.5
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0029	0.36	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.4688	0.4688
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0029	0.36	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0029	0.36	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0029	0.36	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0.36	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0029	0.36	0.5
Brugia malayi	Cytochrome P450 family protein	0.0029	0.36	0.7683
Entamoeba histolytica	hypothetical protein	0.0004	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0029	0.36	0.5
Echinococcus multilocularis		0.0029	0.36	0.7305
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0029	0.36	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8869	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0029	0.36	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0029	0.36	0.5
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0029	0.36	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0029	0.36	0.5
Leishmania major	cytochrome p450-like protein	0.0029	0.36	0.5
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0029	0.36	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0956	0.0754
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0029	0.36	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0029	0.36	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0542	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0029	0.36	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0029	0.36	0.5
Loa Loa (eye worm)	cytochrome P450	0.0029	0.36	0.767
Plasmodium falciparum	zinc finger protein, putative	0.0004	0	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0029	0.36	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.36	0.767
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0956	0.0754
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0029	0.36	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0029	0.36	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Leishmania major	cytochrome p450-like protein	0.0029	0.36	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0127	0.0127
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0029	0.36	0.5
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0029	0.36	0.5
Echinococcus multilocularis	cpg binding protein	0.0037	0.4688	1
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0029	0.36	0.5
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4403	1
Leishmania major	cytochrome p450-like protein	0.0029	0.36	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0029	0.36	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Trichomonas vaginalis	helicase, putative	0.0008	0.0542	1
Brugia malayi	Cytochrome P450 family protein	0.0029	0.36	0.7683
Trypanosoma cruzi	cytochrome P450, putative	0.0029	0.36	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.36	0.767
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0029	0.36	0.5
Brugia malayi	cytochrome P450	0.0029	0.36	0.7683
Mycobacterium leprae	putative cytochrome p450	0.0029	0.36	0.5
Onchocerca volvulus		0.0035	0.4403	0.5
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0029	0.36	0.5
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0029	0.36	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0029	0.36	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0029	0.36	0.5
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0029	0.36	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0029	0.36	0.5
Brugia malayi	Cytochrome P450 family protein	0.0029	0.36	0.7683
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0029	0.36	0.5
Echinococcus granulosus	cpg binding protein	0.0037	0.4688	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4403	1
Schistosoma mansoni	hypothetical protein	0.0029	0.36	0.36
Brugia malayi	Cytochrome P450 family protein	0.0029	0.36	0.7683
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0542	1
Echinococcus granulosus	cytochrome P450 2K1	0.0029	0.36	0.7305
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0029	0.36	0.5
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0029	0.36	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0029	0.36	0.767
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0029	0.36	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0029	0.36	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0029	0.36	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0029	0.36	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0029	0.36	0.5
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0029	0.36	0.5
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0029	0.36	0.5
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0029	0.36	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.36	0.767
Schistosoma mansoni	cpg binding protein	0.0037	0.4688	0.4688
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0029	0.36	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0651	0.0651
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0029	0.36	0.5
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0029	0.36	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.3753 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1497108

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1366928