TDR Targets

Basic information

Technical information

TDR Targets ID: 1426112
Name: methyl (2S)-2-[[(2S,3S)-6-methoxy-2-(3-methox yphenyl)-4-oxochroman-3-yl]oxycarbonylamino]- 3-methylbutanoate
MW: 457.473 | Formula: C24H27NO8
H donors: 1 H acceptors: 3 LogP: 3.98 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)[C@@H]1Oc2ccc(cc2C(=O)[C@H]1OC(=O)N[C@H](C(=O)OC)C(C)C)OC
InChi: 1S/C24H27NO8/c1-13(2)19(23(27)31-5)25-24(28)33-22-20(26)17-12-16(30-4)9-10-18(17)32-21(22)14-7-6-8-15(11-14)29-3/h6-13,19,21-22H,1-5H3,(H,25,28)/t19-,21-,22+/m0/s1
InChiKey: MEKGMWTUZNNHAT-ILWGZMRPSA-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

methyl (2S)-2-[[(2S,3S)-6-methoxy-2-(3-methoxyphenyl)-4-oxo-chroman-3-yl]oxycarbonylamino]-3-methyl-butanoate
(2S)-2-[[[(2S,3S)-6-methoxy-2-(3-methoxyphenyl)-4-oxo-3-chromanyl]oxy-oxomethyl]amino]-3-methylbutanoic acid methyl ester
(2S)-2-[[(2S,3S)-4-keto-6-methoxy-2-(3-methoxyphenyl)chroman-3-yl]oxycarbonylamino]-3-methyl-butyric acid methyl ester
CMLDBU00003655

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)	transcription factor SMAD2	0.025	0.5871	0.5871
Echinococcus multilocularis	GPCR, family 2	0.0131	0.2871	0.3509
Loa Loa (eye worm)	hypothetical protein	0.0283	0.67	0.67
Brugia malayi	hypothetical protein	0.0027	0.0242	0.0242
Schistosoma mansoni	hypothetical protein	0.0131	0.2871	0.3509
Loa Loa (eye worm)	MH2 domain-containing protein	0.025	0.5871	0.5871
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0242	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0131	0.2871	0.3509
Schistosoma mansoni	tar DNA-binding protein	0.0341	0.8181	1
Echinococcus granulosus	tar DNA binding protein	0.0341	0.8181	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0242	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0341	0.8181	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0413	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0341	0.8181	0.8181
Brugia malayi	latrophilin 2 splice variant baaae	0.0283	0.67	0.67
Brugia malayi	RNA binding protein	0.0341	0.8181	0.8181
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0131	0.2871	0.3509
Brugia malayi	Latrophilin receptor protein 2	0.0131	0.2871	0.2871
Loa Loa (eye worm)	hypothetical protein	0.0413	1	1
Schistosoma mansoni	hypothetical protein	0.0131	0.2871	0.3509
Schistosoma mansoni	hypothetical protein	0.0131	0.2871	0.3509
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0242	0.0242
Schistosoma mansoni	tar DNA-binding protein	0.0341	0.8181	1
Brugia malayi	RNA recognition motif domain containing protein	0.0341	0.8181	0.8181
Leishmania major	hypothetical protein, conserved	0.0027	0.0242	0.5
Loa Loa (eye worm)	RNA binding protein	0.0341	0.8181	0.8181
Brugia malayi	hypothetical protein	0.0017	0.0004	0.0004
Schistosoma mansoni	hypothetical protein	0.0131	0.2871	0.3509
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0242	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0242	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0242	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0341	0.8181	0.8181
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0131	0.2871	0.2871
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0242	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0341	0.8181	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.2871	0.2871
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0131	0.2871	0.2871
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0131	0.2871	0.3509
Brugia malayi	TAR-binding protein	0.0341	0.8181	0.8181
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0413	1	1
Brugia malayi	MH2 domain containing protein	0.025	0.5871	0.5871
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0242	0.5
Echinococcus granulosus	GPCR family 2	0.0131	0.2871	0.3509
Schistosoma mansoni	tar DNA-binding protein	0.0341	0.8181	1
Schistosoma mansoni	hypothetical protein	0.0283	0.67	0.819
Schistosoma mansoni	tar DNA-binding protein	0.0341	0.8181	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0131	0.2871	0.3509

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1559995

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1426112